2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide

C17H23N5O2S — CID 135442475

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide (PubChem CID 135442475) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
• PubChem CID: 135442475
• Molecular Formula: C17H23N5O2S
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.16
• IUPAC Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide
• SMILES: CCN(CC)c1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c(C)c1
• InChI: InChI=1S/C17H23N5O2S/c1-4-22(5-2)12-6-7-13(11(3)8-12)19-16(24)10-25-17-20-14(18)9-15(23)21-17/h6-9H,4-5,10H2,1-3H3,(H,19,24)(H3,18,20,21,23)
• InChIKey: YJXIQBUQTNPLDY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide (CID 135442475) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide.

What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c(C)c1.

What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

The InChIKey is YJXIQBUQTNPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-4-22(5-2)12-6-7-13(11(3)8-12)19-16(24)10-25-17-20-14(18)9-15(23)21-17/h6-9H,4-5,10H2,1-3H3,(H,19,24)(H3,18,20,21,23).

What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide?

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide has a molecular weight of 361.47 g/mol, XLogP of 2.24, 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-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(diethylamino)-2-methylphenyl]acetamide is sourced from PubChem (CID 135442475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).