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

C24H27N5O3S — CID 24653156

IUPACmethyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C3CC3)n2C2CC2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-32-22(30)19-18(13-33-24-27-26-21(15-7-8-15)29(24)17-11-12-17)28(16-9-10-16)23(31)25-20(19)14-5-3-2-4-6-14/h2-6,15-17,20H,7-13H2,1H3,(H,25,31)
InChIKeyIXFVXZPOKFFGFP-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.94
Rot. Bonds8

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

methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24653156) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24653156
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Namemethyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(C3CC3)n2C2CC2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-32-22(30)19-18(13-33-24-27-26-21(15-7-8-15)29(24)17-11-12-17)28(16-9-10-16)23(31)25-20(19)14-5-3-2-4-6-14/h2-6,15-17,20H,7-13H2,1H3,(H,25,31)
InChIKeyIXFVXZPOKFFGFP-UHFFFAOYSA-N
XLogP3.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 24653156) is methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nnc(C3CC3)n2C2CC2)N(C2CC2)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IXFVXZPOKFFGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-32-22(30)19-18(13-33-24-27-26-21(15-7-8-15)29(24)17-11-12-17)28(16-9-10-16)23(31)25-20(19)14-5-3-2-4-6-14/h2-6,15-17,20H,7-13H2,1H3,(H,25,31).
What are the key properties of methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 3.94, 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-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24653156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).