N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C16H12FN3O3S — CID 135520683

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H12FN3O3S/c17-10-5-3-9(4-6-10)8-18-15(22)12-13(21)16(23)20-14(19-12)11-2-1-7-24-11/h1-7,21H,8H2,(H,18,22)(H,19,20,23)
InChIKeyOKLYWXAJDGCACQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.27
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135520683) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135520683
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H12FN3O3S/c17-10-5-3-9(4-6-10)8-18-15(22)12-13(21)16(23)20-14(19-12)11-2-1-7-24-11/h1-7,21H,8H2,(H,18,22)(H,19,20,23)
InChIKeyOKLYWXAJDGCACQ-UHFFFAOYSA-N
XLogP2.27
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135520683) is N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is OKLYWXAJDGCACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c17-10-5-3-9(4-6-10)8-18-15(22)12-13(21)16(23)20-14(19-12)11-2-1-7-24-11/h1-7,21H,8H2,(H,18,22)(H,19,20,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135520683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).