2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate

C81H73BClF5N16O18 — CID 163835339

IUPAC2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(CO)c2)ncn1.COC(=O)c1cc(Cl)ncn1.Cn1c(CCC(=O)c2cc(-c3ccc(F)c(CO)c3)ncn2)nccc1=O.NCC1=NC=CC(=O)C1.O=C(CCc1nccc(=O)[nH]1)c1cc(-c2ccc(F)c(CO)c2)ncn1.O=C(O)c1cc(-c2ccc(F)c(CO)c2)ncn1.OCc1cc(B(O)O)ccc1F
InChIInChI=1S/C19H17FN4O3.C18H15FN4O3.C13H11FN2O3.C12H9FN2O3.C7H8BFO3.C6H5ClN2O2.C6H8N2O/c1-24-18(21-7-6-19(24)27)5-4-17(26)16-9-15(22-11-23-16)12-2-3-14(20)13(8-12)10-25;19-13-2-1-11(7-12(13)9-24)14-8-15(22-10-21-14)16(25)3-4-17-20-6-5-18(26)23-17;1-19-13(18)12-5-11(15-7-16-12)8-2-3-10(14)9(4-8)6-17;13-9-2-1-7(3-8(9)5-16)10-4-11(12(17)18)15-6-14-10;9-7-2-1-6(8(11)12)3-5(7)4-10;1-11-6(10)4-2-5(7)9-3-8-4;7-4-5-3-6(9)1-2-8-5/h2-3,6-9,11,25H,4-5,10H2,1H3;1-2,5-8,10,24H,3-4,9H2,(H,20,23,26);2-5,7,17H,6H2,1H3;1-4,6,16H,5H2,(H,17,18);1-3,10-12H,4H2;2-3H,1H3;1-2H,3-4,7H2
InChIKeyOHGHOLFAXTUPBT-UHFFFAOYSA-N
MW1699.82 g/mol
LogP6.18
Rot. Bonds22

About 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate

2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate (PubChem CID 163835339) has the molecular formula C81H73BClF5N16O18 and a molecular weight of 1699.82 g/mol. Its IUPAC name is 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate
PubChem CID163835339
Molecular FormulaC81H73BClF5N16O18
Molecular Weight1699.82 g/mol
Exact Mass1698.50
IUPAC Name2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(CO)c2)ncn1.COC(=O)c1cc(Cl)ncn1.Cn1c(CCC(=O)c2cc(-c3ccc(F)c(CO)c3)ncn2)nccc1=O.NCC1=NC=CC(=O)C1.O=C(CCc1nccc(=O)[nH]1)c1cc(-c2ccc(F)c(CO)c2)ncn1.O=C(O)c1cc(-c2ccc(F)c(CO)c2)ncn1.OCc1cc(B(O)O)ccc1F
InChIInChI=1S/C19H17FN4O3.C18H15FN4O3.C13H11FN2O3.C12H9FN2O3.C7H8BFO3.C6H5ClN2O2.C6H8N2O/c1-24-18(21-7-6-19(24)27)5-4-17(26)16-9-15(22-11-23-16)12-2-3-14(20)13(8-12)10-25;19-13-2-1-11(7-12(13)9-24)14-8-15(22-10-21-14)16(25)3-4-17-20-6-5-18(26)23-17;1-19-13(18)12-5-11(15-7-16-12)8-2-3-10(14)9(4-8)6-17;13-9-2-1-7(3-8(9)5-16)10-4-11(12(17)18)15-6-14-10;9-7-2-1-6(8(11)12)3-5(7)4-10;1-11-6(10)4-2-5(7)9-3-8-4;7-4-5-3-6(9)1-2-8-5/h2-3,6-9,11,25H,4-5,10H2,1H3;1-2,5-8,10,24H,3-4,9H2,(H,20,23,26);2-5,7,17H,6H2,1H3;1-4,6,16H,5H2,(H,17,18);1-3,10-12H,4H2;2-3H,1H3;1-2H,3-4,7H2
InChIKeyOHGHOLFAXTUPBT-UHFFFAOYSA-N
XLogP6.18
TPSA530.64 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms122
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.82
LogP ≤ 56.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate (CID 163835339) is 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate is COC(=O)c1cc(-c2ccc(F)c(CO)c2)ncn1.COC(=O)c1cc(Cl)ncn1.Cn1c(CCC(=O)c2cc(-c3ccc(F)c(CO)c3)ncn2)nccc1=O.NCC1=NC=CC(=O)C1.O=C(CCc1nccc(=O)[nH]1)c1cc(-c2ccc(F)c(CO)c2)ncn1.O=C(O)c1cc(-c2ccc(F)c(CO)c2)ncn1.OCc1cc(B(O)O)ccc1F.
What is the InChIKey of 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate?
The InChIKey is OHGHOLFAXTUPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3.C18H15FN4O3.C13H11FN2O3.C12H9FN2O3.C7H8BFO3.C6H5ClN2O2.C6H8N2O/c1-24-18(21-7-6-19(24)27)5-4-17(26)16-9-15(22-11-23-16)12-2-3-14(20)13(8-12)10-25;19-13-2-1-11(7-12(13)9-24)14-8-15(22-10-21-14)16(25)3-4-17-20-6-5-18(26)23-17;1-19-13(18)12-5-11(15-7-16-12)8-2-3-10(14)9(4-8)6-17;13-9-2-1-7(3-8(9)5-16)10-4-11(12(17)18)15-6-14-10;9-7-2-1-6(8(11)12)3-5(7)4-10;1-11-6(10)4-2-5(7)9-3-8-4;7-4-5-3-6(9)1-2-8-5/h2-3,6-9,11,25H,4-5,10H2,1H3;1-2,5-8,10,24H,3-4,9H2,(H,20,23,26);2-5,7,17H,6H2,1H3;1-4,6,16H,5H2,(H,17,18);1-3,10-12H,4H2;2-3H,1H3;1-2H,3-4,7H2.
What are the key properties of 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate?
2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate has a molecular weight of 1699.82 g/mol, XLogP of 6.18, 22 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3H-pyridin-4-one;[4-fluoro-3-(hydroxymethyl)phenyl]boronic acid;6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-3-methylpyrimidin-4-one;2-[3-[6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-4-yl]-3-oxopropyl]-1H-pyrimidin-6-one;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-[4-fluoro-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 163835339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).