N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C24H26N4O2S — CID 136850852

About N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 136850852) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 136850852
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1cc(=O)[nH]c(-c2cccnc2)n1
• InChI: InChI=1S/C24H26N4O2S/c1-31-12-10-20(21-14-22(29)28-23(26-21)19-7-4-11-25-15-19)27-24(30)18-9-8-16-5-2-3-6-17(16)13-18/h4,7-9,11,13-15,20H,2-3,5-6,10,12H2,1H3,(H,27,30)(H,26,28,29)/t20-/m0/s1
• InChIKey: OSBORVNANBENDF-FQEVSTJZSA-N
• XLogP: 3.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 136850852) is N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is CSCC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1cc(=O)[nH]c(-c2cccnc2)n1.

What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is OSBORVNANBENDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-31-12-10-20(21-14-22(29)28-23(26-21)19-7-4-11-25-15-19)27-24(30)18-9-8-16-5-2-3-6-17(16)13-18/h4,7-9,11,13-15,20H,2-3,5-6,10,12H2,1H3,(H,27,30)(H,26,28,29)/t20-/m0/s1.

What are the key properties of N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-methylsulfanyl-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 136850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).