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

C20H21FN6O4 — CID 54751389

IUPACN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIInChI=1S/C20H21FN6O4/c1-26-18(12-4-6-31-7-5-12)25-16(17(28)20(26)30)19(29)23-9-13-2-3-14(21)8-15(13)27-11-22-10-24-27/h2-3,8,10-12,28H,4-7,9H2,1H3,(H,23,29)
InChIKeyXRXPSCNUDBVWJE-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.03
Rot. Bonds5

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

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54751389) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54751389
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIInChI=1S/C20H21FN6O4/c1-26-18(12-4-6-31-7-5-12)25-16(17(28)20(26)30)19(29)23-9-13-2-3-14(21)8-15(13)27-11-22-10-24-27/h2-3,8,10-12,28H,4-7,9H2,1H3,(H,23,29)
InChIKeyXRXPSCNUDBVWJE-UHFFFAOYSA-N
XLogP1.03
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54748225
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 54751378
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751390
N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydrofuran-3-yl-pyrimidine-4-carboxamide
CID 59389602
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluoro-phenyl]methyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,1'-cyclopentane]-2-carboxamide
CID 54677665
9,9-diethyl-N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679972
N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluoro-phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679975
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679982
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
CID 54679983
N-[[4-fluoro-2-[3-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679989
N-[[4-fluoro-2-[3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679990
N-[[4-fluoro-2-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54679991

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 54751389) is N-[[4-fluoro-2-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O.
What is the InChIKey of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is XRXPSCNUDBVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-26-18(12-4-6-31-7-5-12)25-16(17(28)20(26)30)19(29)23-9-13-2-3-14(21)8-15(13)27-11-22-10-24-27/h2-3,8,10-12,28H,4-7,9H2,1H3,(H,23,29).
What are the key properties of N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 1.03, 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-(1,2,4-triazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54751389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).