N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

C20H21FN6O4 — CID 54751380

IUPACN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIInChI=1S/C20H21FN6O4/c1-11-8-23-25-27(11)15-7-14(21)4-3-12(15)9-22-19(29)16-17(28)20(30)26(2)18(24-16)13-5-6-31-10-13/h3-4,7-8,13,28H,5-6,9-10H2,1-2H3,(H,22,29)
InChIKeySLWYUJVCKLWTGV-UHFFFAOYSA-N
MW428.42 g/mol
LogP0.95
Rot. Bonds5

About N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide

N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (PubChem CID 54751380) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
PubChem CID54751380
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide
SMILESCc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIInChI=1S/C20H21FN6O4/c1-11-8-23-25-27(11)15-7-14(21)4-3-12(15)9-22-19(29)16-17(28)20(30)26(2)18(24-16)13-5-6-31-10-13/h3-4,7-8,13,28H,5-6,9-10H2,1-2H3,(H,22,29)
InChIKeySLWYUJVCKLWTGV-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide (CID 54751380) is N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O.
What is the InChIKey of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is SLWYUJVCKLWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-11-8-23-25-27(11)15-7-14(21)4-3-12(15)9-22-19(29)16-17(28)20(30)26(2)18(24-16)13-5-6-31-10-13/h3-4,7-8,13,28H,5-6,9-10H2,1-2H3,(H,22,29).
What are the key properties of N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide?
N-[[4-fluoro-2-(5-methyltriazol-1-yl)phenyl]methyl]-5-hydroxy-1-methyl-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 0.95, 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-6-oxo-2-(oxolan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).