(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C22H23N3O3S — CID 1095877

About (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 1095877) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 1095877
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: COc1cc([C@@H]2NC(=O)C(C#N)=C(S)N2c2ccccc2C)ccc1OC(C)C
• InChI: InChI=1S/C22H23N3O3S/c1-13(2)28-18-10-9-15(11-19(18)27-4)20-24-21(26)16(12-23)22(29)25(20)17-8-6-5-7-14(17)3/h5-11,13,20,29H,1-4H3,(H,24,26)/t20-/m1/s1
• InChIKey: PTGGJXIDNNJRNH-HXUWFJFHSA-N
• XLogP: 4.09
• TPSA: 74.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 1095877) is (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

What is the SMILES notation for (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1cc([C@@H]2NC(=O)C(C#N)=C(S)N2c2ccccc2C)ccc1OC(C)C.

What is the InChIKey of (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The InChIKey is PTGGJXIDNNJRNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-13(2)28-18-10-9-15(11-19(18)27-4)20-24-21(26)16(12-23)22(29)25(20)17-8-6-5-7-14(17)3/h5-11,13,20,29H,1-4H3,(H,24,26)/t20-/m1/s1.

What are the key properties of (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 409.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)-3-(2-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 1095877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).