2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C19H18N4O3S — CID 135431416

IUPAC2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H18N4O3S/c1-26-14-9-7-13(8-10-14)21-15(24)11-27-19-22-17(20)16(18(25)23-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24)(H3,20,22,23,25)
InChIKeyMJNDCAXUANZITC-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.76
Rot. Bonds6

About 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 135431416) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID135431416
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H18N4O3S/c1-26-14-9-7-13(8-10-14)21-15(24)11-27-19-22-17(20)16(18(25)23-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24)(H3,20,22,23,25)
InChIKeyMJNDCAXUANZITC-UHFFFAOYSA-N
XLogP2.76
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 135431416) is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is MJNDCAXUANZITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-26-14-9-7-13(8-10-14)21-15(24)11-27-19-22-17(20)16(18(25)23-19)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24)(H3,20,22,23,25).
What are the key properties of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 382.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 135431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).