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

C22H21Cl2N3OS — CID 126375453

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

(4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126375453) has the molecular formula C22H21Cl2N3OS and a molecular weight of 446.40 g/mol. Its IUPAC name is (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• PubChem CID: 126375453
• Molecular Formula: C22H21Cl2N3OS
• Molecular Weight: 446.40 g/mol
• Exact Mass: 445.08
• IUPAC Name: (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• SMILES: CC(C)(C)C1=C(C#N)[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)NC(=S)N1
• InChI: InChI=1S/C22H21Cl2N3OS/c1-22(2,3)20-17(11-25)19(26-21(29)27-20)13-5-4-6-16(9-13)28-12-14-7-8-15(23)10-18(14)24/h4-10,19H,12H2,1-3H3,(H2,26,27,29)/t19-/m1/s1
• InChIKey: DPNOICJOICNCKL-LJQANCHMSA-N
• XLogP: 5.91
• TPSA: 57.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126375453) is (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)(C)C1=C(C#N)[C@@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)NC(=S)N1.

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

The InChIKey is DPNOICJOICNCKL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS/c1-22(2,3)20-17(11-25)19(26-21(29)27-20)13-5-4-6-16(9-13)28-12-14-7-8-15(23)10-18(14)24/h4-10,19H,12H2,1-3H3,(H2,26,27,29)/t19-/m1/s1.

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

(4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 446.40 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126375453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).