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

C18H17N3O5S — CID 135601871

IUPACN-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1
InChIInChI=1S/C18H17N3O5S/c1-25-11-5-6-12(26-2)10(8-11)9-19-17(23)14-15(22)18(24)21-16(20-14)13-4-3-7-27-13/h3-8,22H,9H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyVIXBUOVAKNHUMU-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.15
Rot. Bonds6

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

N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601871) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601871
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1
InChIInChI=1S/C18H17N3O5S/c1-25-11-5-6-12(26-2)10(8-11)9-19-17(23)14-15(22)18(24)21-16(20-14)13-4-3-7-27-13/h3-8,22H,9H2,1-2H3,(H,19,23)(H,20,21,24)
InChIKeyVIXBUOVAKNHUMU-UHFFFAOYSA-N
XLogP2.15
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135601871) is N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is COc1ccc(OC)c(CNC(=O)c2nc(-c3cccs3)[nH]c(=O)c2O)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is VIXBUOVAKNHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-25-11-5-6-12(26-2)10(8-11)9-19-17(23)14-15(22)18(24)21-16(20-14)13-4-3-7-27-13/h3-8,22H,9H2,1-2H3,(H,19,23)(H,20,21,24).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).