[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde

C54H53Cl3F2N14O8 — CID 157368315

IUPAC[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde
SMILESCOc1ccc(C(=O)c2cc(Cl)ncn2)cc1.COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C=O)cc1.Clc1cc(Cl)ncn1.Nc1nc(OC2CCNCC2)ncc1F
InChIInChI=1S/C21H21FN6O3.C12H9ClN2O2.C9H13FN4O.C8H8O2.C4H2Cl2N2/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21;1-17-9-4-2-8(3-5-9)12(16)10-6-11(13)15-7-14-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6;1-10-8-4-2-7(6-9)3-5-8;5-3-1-4(6)8-2-7-3/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27);2-7H,1H3;5-6,12H,1-4H2,(H2,11,13,14);2-6H,1H3;1-2H
InChIKeyBJLKJLFMWPQKRU-UHFFFAOYSA-N
MW1170.46 g/mol
LogP8.26
Rot. Bonds13

About [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde

[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde (PubChem CID 157368315) has the molecular formula C54H53Cl3F2N14O8 and a molecular weight of 1170.46 g/mol. Its IUPAC name is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde.

Molecular Properties

Compound Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde
PubChem CID157368315
Molecular FormulaC54H53Cl3F2N14O8
Molecular Weight1170.46 g/mol
Exact Mass1168.32
IUPAC Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde
SMILESCOc1ccc(C(=O)c2cc(Cl)ncn2)cc1.COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C=O)cc1.Clc1cc(Cl)ncn1.Nc1nc(OC2CCNCC2)ncc1F
InChIInChI=1S/C21H21FN6O3.C12H9ClN2O2.C9H13FN4O.C8H8O2.C4H2Cl2N2/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21;1-17-9-4-2-8(3-5-9)12(16)10-6-11(13)15-7-14-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6;1-10-8-4-2-7(6-9)3-5-8;5-3-1-4(6)8-2-7-3/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27);2-7H,1H3;5-6,12H,1-4H2,(H2,11,13,14);2-6H,1H3;1-2H
InChIKeyBJLKJLFMWPQKRU-UHFFFAOYSA-N
XLogP8.26
TPSA293.57 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.46
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde?
The IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde (CID 157368315) is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde.
What is the SMILES notation for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde?
The canonical SMILES for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde is COc1ccc(C(=O)c2cc(Cl)ncn2)cc1.COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C=O)cc1.Clc1cc(Cl)ncn1.Nc1nc(OC2CCNCC2)ncc1F.
What is the InChIKey of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde?
The InChIKey is BJLKJLFMWPQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3.C12H9ClN2O2.C9H13FN4O.C8H8O2.C4H2Cl2N2/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21;1-17-9-4-2-8(3-5-9)12(16)10-6-11(13)15-7-14-10;10-7-5-13-9(14-8(7)11)15-6-1-3-12-4-2-6;1-10-8-4-2-7(6-9)3-5-8;5-3-1-4(6)8-2-7-3/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27);2-7H,1H3;5-6,12H,1-4H2,(H2,11,13,14);2-6H,1H3;1-2H.
What are the key properties of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde?
[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde has a molecular weight of 1170.46 g/mol, XLogP of 8.26, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;(6-chloropyrimidin-4-yl)-(4-methoxyphenyl)methanone;4,6-dichloropyrimidine;5-fluoro-2-piperidin-4-yloxypyrimidin-4-amine;4-methoxybenzaldehyde is sourced from PubChem (CID 157368315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).