(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H22N4O4S — CID 1192731

About (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1192731) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 1192731
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1OC
• InChI: InChI=1S/C20H22N4O4S/c1-11-17(19(25)23-16-7-5-6-8-21-16)18(24-20(29)22-11)12-9-14(27-3)15(28-4)10-13(12)26-2/h5-10,18H,1-4H3,(H,21,23,25)(H2,22,24,29)/t18-/m0/s1
• InChIKey: YBOZPLCHDILDOT-SFHVURJKSA-N
• XLogP: 2.54
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1192731) is (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1OC.

What is the InChIKey of (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is YBOZPLCHDILDOT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11-17(19(25)23-16-7-5-6-8-21-16)18(24-20(29)22-11)12-9-14(27-3)15(28-4)10-13(12)26-2/h5-10,18H,1-4H3,(H,21,23,25)(H2,22,24,29)/t18-/m0/s1.

What are the key properties of (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?

(4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1192731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).