N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

C21H23FN6O4 — CID 54748225

IUPACN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIInChI=1S/C21H23FN6O4/c1-12-10-24-26-28(12)16-9-15(22)4-3-14(16)11-23-20(30)17-18(29)21(31)27(2)19(25-17)13-5-7-32-8-6-13/h3-4,9-10,13,29H,5-8,11H2,1-2H3,(H,23,30)
InChIKeyKCYDCUJLFCSMKX-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.34
Rot. Bonds5

About N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54748225) has the molecular formula C21H23FN6O4 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54748225
Molecular FormulaC21H23FN6O4
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC NameN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIInChI=1S/C21H23FN6O4/c1-12-10-24-26-28(12)16-9-15(22)4-3-14(16)11-23-20(30)17-18(29)21(31)27(2)19(25-17)13-5-7-32-8-6-13/h3-4,9-10,13,29H,5-8,11H2,1-2H3,(H,23,30)
InChIKeyKCYDCUJLFCSMKX-UHFFFAOYSA-N
XLogP1.34
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-8-(1H-triazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686313
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(1-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698286
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methyltriazol-4-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698287
N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751380
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751389
N-[[2-(4,5-dimethyltriazol-1-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-4-oxo-spiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
CID 54695592
N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-spiro[6,7-dihydropyrazino[1,2-a]pyrimidine-9,4'-tetrahydropyran]-2-carboxamide
CID 54698273
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-8-(1H-triazol-5-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698294
N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-tetrahydropyran]-2-carboxamide
CID 54707859
N-[[4-fluoro-2-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717407
N-[[2-fluoro-4-(triazol-2-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717408
N-[[4-fluoro-2-(triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
CID 54719273

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 54748225) is N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O.
What is the InChIKey of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is KCYDCUJLFCSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4/c1-12-10-24-26-28(12)16-9-15(22)4-3-14(16)11-23-20(30)17-18(29)21(31)27(2)19(25-17)13-5-7-32-8-6-13/h3-4,9-10,13,29H,5-8,11H2,1-2H3,(H,23,30).
What are the key properties of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).