(4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C25H29N3O2S — CID 126373110

About (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126373110) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• PubChem CID: 126373110
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• SMILES: CCOc1cc([C@@H]2NC(=S)NC(C(C)(C)C)=C2C#N)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C25H29N3O2S/c1-6-29-21-13-18(10-11-20(21)30-15-17-9-7-8-16(2)12-17)22-19(14-26)23(25(3,4)5)28-24(31)27-22/h7-13,22H,6,15H2,1-5H3,(H2,27,28,31)/t22-/m0/s1
• InChIKey: XDVIWSLKKJGCQN-QFIPXVFZSA-N
• XLogP: 5.32
• TPSA: 66.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?

The IUPAC name of (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126373110) is (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCOc1cc([C@@H]2NC(=S)NC(C(C)(C)C)=C2C#N)ccc1OCc1cccc(C)c1.

What is the InChIKey of (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?

The InChIKey is XDVIWSLKKJGCQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-6-29-21-13-18(10-11-20(21)30-15-17-9-7-8-16(2)12-17)22-19(14-26)23(25(3,4)5)28-24(31)27-22/h7-13,22H,6,15H2,1-5H3,(H2,27,28,31)/t22-/m0/s1.

What are the key properties of (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?

(4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 435.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126373110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).