methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C22H25N5O3S — CID 24666335

About methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24666335) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 24666335
• Molecular Formula: C22H25N5O3S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.17
• IUPAC Name: methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: C=CCn1c(C)nnc1SCC1=C(C(=O)OC)C(c2ccccc2)NC(=O)N1C1CC1
• InChI: InChI=1S/C22H25N5O3S/c1-4-12-26-14(2)24-25-22(26)31-13-17-18(20(28)30-3)19(15-8-6-5-7-9-15)23-21(29)27(17)16-10-11-16/h4-9,16,19H,1,10-13H2,2-3H3,(H,23,29)
• InChIKey: MBTYHTUTRFDWOV-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 24666335) is methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is C=CCn1c(C)nnc1SCC1=C(C(=O)OC)C(c2ccccc2)NC(=O)N1C1CC1.

What is the InChIKey of methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is MBTYHTUTRFDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-12-26-14(2)24-25-22(26)31-13-17-18(20(28)30-3)19(15-8-6-5-7-9-15)23-21(29)27(17)16-10-11-16/h4-9,16,19H,1,10-13H2,2-3H3,(H,23,29).

What are the key properties of methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?

methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclopropyl-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24666335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).