N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C16H11F2N3O3S — CID 135601918

IUPACN-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)
InChIKeyDGVUSEOYPYHYFW-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.41
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601918) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601918
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)
InChIKeyDGVUSEOYPYHYFW-UHFFFAOYSA-N
XLogP2.41
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135601918) is N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is DGVUSEOYPYHYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-9-4-3-8(6-10(9)18)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 363.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).