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

C22H21Cl2N3O2 — CID 126372647

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

(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126372647) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• PubChem CID: 126372647
• Molecular Formula: C22H21Cl2N3O2
• Molecular Weight: 430.34 g/mol
• Exact Mass: 429.10
• IUPAC Name: (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• SMILES: CC(C)(C)C1=C(C#N)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=O)N1
• InChI: InChI=1S/C22H21Cl2N3O2/c1-22(2,3)20-16(11-25)19(26-21(28)27-20)14-5-7-15(8-6-14)29-12-13-4-9-17(23)18(24)10-13/h4-10,19H,12H2,1-3H3,(H2,26,27,28)/t19-/m0/s1
• InChIKey: LHLJUBUINFVTFV-IBGZPJMESA-N
• XLogP: 5.75
• TPSA: 74.15 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	430.34
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126372647) is (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)(C)C1=C(C#N)[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC(=O)N1.

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

The InChIKey is LHLJUBUINFVTFV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-22(2,3)20-16(11-25)19(26-21(28)27-20)14-5-7-15(8-6-14)29-12-13-4-9-17(23)18(24)10-13/h4-10,19H,12H2,1-3H3,(H2,26,27,28)/t19-/m0/s1.

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

(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 430.34 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126372647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).