4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide

C20H19N5O4S — CID 135449653

IUPAC4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-15-8-6-14(7-9-15)23-19(28)12-2-4-13(5-3-12)22-18(27)11-30-20-24-16(21)10-17(26)25-20/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H3,21,24,25,26)
InChIKeyXAGQMZYYRSHQAL-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.34
Rot. Bonds7

About 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide

4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 135449653) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID135449653
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-15-8-6-14(7-9-15)23-19(28)12-2-4-13(5-3-12)22-18(27)11-30-20-24-16(21)10-17(26)25-20/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H3,21,24,25,26)
InChIKeyXAGQMZYYRSHQAL-UHFFFAOYSA-N
XLogP2.34
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide with MolForge

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Related Compounds

4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-4-bromobenzohydrazide
CID 135496660
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 135413939
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 6324505
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide (CID 135449653) is 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[nH]3)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is XAGQMZYYRSHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-29-15-8-6-14(7-9-15)23-19(28)12-2-4-13(5-3-12)22-18(27)11-30-20-24-16(21)10-17(26)25-20/h2-10H,11H2,1H3,(H,22,27)(H,23,28)(H3,21,24,25,26).
What are the key properties of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide?
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 135449653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).