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

C16H11Cl2N3O3S — CID 135601908

IUPACN-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H11Cl2N3O3S/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)
InChIKeyYLSDEWQNSIAMQO-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.44
Rot. Bonds4

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

N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601908) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601908
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C16H11Cl2N3O3S/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)
InChIKeyYLSDEWQNSIAMQO-UHFFFAOYSA-N
XLogP3.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorobenzyl)-5,6-dihydroxy-2-thien-2-ylpyrimidine-4-carboxamide
CID 135520683
N-benzyl-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135602095
5,6-dihydroxy-N-[(1S)-1-phenylethyl]-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135446345
5,6-dihydroxy-N-(o-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601735
5,6-dihydroxy-N-(m-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601751
5,6-dihydroxy-N-(p-tolylmethyl)-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601762
N-[(2-fluorophenyl)methyl]-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601904
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601918
N-[(3-fluorophenyl)methyl]-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601971
N-[(4-chlorophenyl)methyl]-5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135601984
5,6-dihydroxy-N-phenethyl-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135446347
5,6-dihydroxy-N-[(1R)-1-phenylethyl]-2-(2-thienyl)pyrimidine-4-carboxamide
CID 135446346

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135601908) is N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is YLSDEWQNSIAMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/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-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).