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

C20H19N5O4S — CID 135703511

IUPAC4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-15-5-3-2-4-14(15)23-19(28)12-6-8-13(9-7-12)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)
InChIKeyIDJIVXDKNUSZBB-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-(2-methoxyphenyl)benzamide

4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 135703511) 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-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID135703511
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-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H19N5O4S/c1-29-15-5-3-2-4-14(15)23-19(28)12-6-8-13(9-7-12)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)
InChIKeyIDJIVXDKNUSZBB-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 135703511) is 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is IDJIVXDKNUSZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-29-15-5-3-2-4-14(15)23-19(28)12-6-8-13(9-7-12)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-(2-methoxyphenyl)benzamide?
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2-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-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 135703511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).