3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one

C55H61F3N14O4 — CID 158939521

IUPAC3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(N(C)C)CC3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nc(C)nn4C3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nocc4C3)c(F)c2)c(C)n1
InChIInChI=1S/C19H25FN4O.C18H19FN6O.C18H17FN4O2/c1-13-11-19(25)24(14(2)21-13)16-5-6-18(17(20)12-16)23-9-7-15(8-10-23)22(3)4;1-11-8-18(26)25(13(3)20-11)14-4-5-16(15(19)9-14)23-7-6-17-21-12(2)22-24(17)10-23;1-11-7-18(24)23(12(2)20-11)14-3-4-17(15(19)8-14)22-6-5-16-13(9-22)10-25-21-16/h5-6,11-12,15H,7-10H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyJKBNDWJKHOTITF-UHFFFAOYSA-N
MW1039.18 g/mol
LogP6.97
Rot. Bonds7

About 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one

3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 158939521) has the molecular formula C55H61F3N14O4 and a molecular weight of 1039.18 g/mol. Its IUPAC name is 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID158939521
Molecular FormulaC55H61F3N14O4
Molecular Weight1039.18 g/mol
Exact Mass1038.50
IUPAC Name3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(N(C)C)CC3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nc(C)nn4C3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nocc4C3)c(F)c2)c(C)n1
InChIInChI=1S/C19H25FN4O.C18H19FN6O.C18H17FN4O2/c1-13-11-19(25)24(14(2)21-13)16-5-6-18(17(20)12-16)23-9-7-15(8-10-23)22(3)4;1-11-8-18(26)25(13(3)20-11)14-4-5-16(15(19)9-14)23-7-6-17-21-12(2)22-24(17)10-23;1-11-7-18(24)23(12(2)20-11)14-3-4-17(15(19)8-14)22-6-5-16-13(9-22)10-25-21-16/h5-6,11-12,15H,7-10H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3
InChIKeyJKBNDWJKHOTITF-UHFFFAOYSA-N
XLogP6.97
TPSA174.37 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.18
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one with MolForge

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Related Compounds

3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 123483127
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188374
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
CID 134268062
3-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-(3-fluoro-4-imidazo[1,5-a]pyridin-6-ylphenyl)-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one;3-(3-fluoro-4-pyrazol-1-ylphenyl)-2,6-dimethylpyrimidin-4-one
CID 158266529
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540
3-[4-[bis(2-propoxyethyl)amino]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 72950001

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one (CID 158939521) is 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(N(C)C)CC3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nc(C)nn4C3)c(F)c2)c(C)n1.Cc1cc(=O)n(-c2ccc(N3CCc4nocc4C3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is JKBNDWJKHOTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.C18H19FN6O.C18H17FN4O2/c1-13-11-19(25)24(14(2)21-13)16-5-6-18(17(20)12-16)23-9-7-15(8-10-23)22(3)4;1-11-8-18(26)25(13(3)20-11)14-4-5-16(15(19)9-14)23-7-6-17-21-12(2)22-24(17)10-23;1-11-7-18(24)23(12(2)20-11)14-3-4-17(15(19)8-14)22-6-5-16-13(9-22)10-25-21-16/h5-6,11-12,15H,7-10H2,1-4H3;4-5,8-9H,6-7,10H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3.
What are the key properties of 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 1039.18 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one;3-[3-fluoro-4-(2-methyl-7,8-dihydro-5H-[1,2,4]triazolo[1,5-c]pyrimidin-6-yl)phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 158939521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).