(6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C26H24N4O4S — CID 41463122

About (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41463122) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• PubChem CID: 41463122
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
• SMILES: C#CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1
• InChI: InChI=1S/C26H24N4O4S/c1-5-14-33-20-12-8-6-10-18(20)24-23(25(31)27-22-15-16(2)34-29-22)17(3)30(26(35)28-24)19-11-7-9-13-21(19)32-4/h1,6-13,15,24H,14H2,2-4H3,(H,28,35)(H,27,29,31)/t24-/m1/s1
• InChIKey: GMBFXRFWDMXWQZ-XMMPIXPASA-N
• XLogP: 4.35
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The IUPAC name of (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 41463122) is (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The canonical SMILES for (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is C#CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1.

What is the InChIKey of (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

The InChIKey is GMBFXRFWDMXWQZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-5-14-33-20-12-8-6-10-18(20)24-23(25(31)27-22-15-16(2)34-29-22)17(3)30(26(35)28-24)19-11-7-9-13-21(19)32-4/h1,6-13,15,24H,14H2,2-4H3,(H,28,35)(H,27,29,31)/t24-/m1/s1.

What are the key properties of (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?

(6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(2-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(2-prop-2-ynoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41463122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).