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

C20H20N4O3S — CID 135431417

IUPAC2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-15-10-8-14(9-11-15)22-16(25)12-28-20-23-18(21)17(19(26)24-20)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyMHYOXBRNAAZZPQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.15
Rot. Bonds7

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

2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 135431417) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID135431417
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(N)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-15-10-8-14(9-11-15)22-16(25)12-28-20-23-18(21)17(19(26)24-20)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,25)(H3,21,23,24,26)
InChIKeyMHYOXBRNAAZZPQ-UHFFFAOYSA-N
XLogP3.15
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.15
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-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 135431417) is 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(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-ethoxyphenyl)acetamide?
The InChIKey is MHYOXBRNAAZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-15-10-8-14(9-11-15)22-16(25)12-28-20-23-18(21)17(19(26)24-20)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,25)(H3,21,23,24,26).
What are the key properties of 2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(4-amino-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.15, 7 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-ethoxyphenyl)acetamide is sourced from PubChem (CID 135431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).