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

C23H23Cl2N3O3 — CID 126376810

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

(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126376810) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• PubChem CID: 126376810
• Molecular Formula: C23H23Cl2N3O3
• Molecular Weight: 460.36 g/mol
• Exact Mass: 459.11
• IUPAC Name: (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
• SMILES: COc1cc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H23Cl2N3O3/c1-23(2,3)21-15(11-26)20(27-22(29)28-21)14-6-8-18(19(10-14)30-4)31-12-13-5-7-16(24)17(25)9-13/h5-10,20H,12H2,1-4H3,(H2,27,28,29)/t20-/m0/s1
• InChIKey: LYSTYGQZBWFOJY-FQEVSTJZSA-N
• XLogP: 5.76
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.36
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126376810) is (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for (4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is COc1cc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is LYSTYGQZBWFOJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-23(2,3)21-15(11-26)20(27-22(29)28-21)14-6-8-18(19(10-14)30-4)31-12-13-5-7-16(24)17(25)9-13/h5-10,20H,12H2,1-4H3,(H2,27,28,29)/t20-/m0/s1.

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

(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 460.36 g/mol, XLogP of 5.76, 5 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-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126376810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).