4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

C30H32N4OS — CID 163246630

About 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one

4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (PubChem CID 163246630) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
• PubChem CID: 163246630
• Molecular Formula: C30H32N4OS
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.23
• IUPAC Name: 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one
• SMILES: Cc1ccccc1-c1cc(=O)[nH]c(NSc2cccc(N3Cc4ccccc4C[C@H]3CC(C)C)c2)n1
• InChI: InChI=1S/C30H32N4OS/c1-20(2)15-25-16-22-10-5-6-11-23(22)19-34(25)24-12-8-13-26(17-24)36-33-30-31-28(18-29(35)32-30)27-14-7-4-9-21(27)3/h4-14,17-18,20,25H,15-16,19H2,1-3H3,(H2,31,32,33,35)/t25-/m1/s1
• InChIKey: CWOGKDBRCPBAHG-RUZDIDTESA-N
• XLogP: 6.84
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?

The IUPAC name of 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one (CID 163246630) is 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?

The canonical SMILES for 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is Cc1ccccc1-c1cc(=O)[nH]c(NSc2cccc(N3Cc4ccccc4C[C@H]3CC(C)C)c2)n1.

What is the InChIKey of 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?

The InChIKey is CWOGKDBRCPBAHG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32N4OS/c1-20(2)15-25-16-22-10-5-6-11-23(22)19-34(25)24-12-8-13-26(17-24)36-33-30-31-28(18-29(35)32-30)27-14-7-4-9-21(27)3/h4-14,17-18,20,25H,15-16,19H2,1-3H3,(H2,31,32,33,35)/t25-/m1/s1.

What are the key properties of 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one?

4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one has a molecular weight of 496.68 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)-2-[[3-[(3R)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]sulfanylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 163246630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).