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

C24H23N5O3S — CID 24653031

IUPACmethyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nncn2-c2ccccc2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C24H23N5O3S/c1-32-22(30)20-19(14-33-24-27-25-15-28(24)17-10-6-3-7-11-17)29(18-12-13-18)23(31)26-21(20)16-8-4-2-5-9-16/h2-11,15,18,21H,12-14H2,1H3,(H,26,31)
InChIKeyRFMYLJOAFKDOOD-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.72
Rot. Bonds7

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

methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24653031) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24653031
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Namemethyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nncn2-c2ccccc2)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C24H23N5O3S/c1-32-22(30)20-19(14-33-24-27-25-15-28(24)17-10-6-3-7-11-17)29(18-12-13-18)23(31)26-21(20)16-8-4-2-5-9-16/h2-11,15,18,21H,12-14H2,1H3,(H,26,31)
InChIKeyRFMYLJOAFKDOOD-UHFFFAOYSA-N
XLogP3.72
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653106
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
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 24665446
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
methyl (6R)-3-cyclopropyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30798424
methyl 3-cyclopropyl-4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653056
methyl (6S)-3-cyclopropyl-4-(diethylcarbamothioylsulfanylmethyl)-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 30749999
methyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-cyclopropyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653055
methyl (6S)-3-cyclopropyl-4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 51683439
methyl 2-methyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 8787133
methyl (6S)-3-cyclopropyl-4-[[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 38455480
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate (CID 24653031) is methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CSc2nncn2-c2ccccc2)N(C2CC2)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RFMYLJOAFKDOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-32-22(30)20-19(14-33-24-27-25-15-28(24)17-10-6-3-7-11-17)29(18-12-13-18)23(31)26-21(20)16-8-4-2-5-9-16/h2-11,15,18,21H,12-14H2,1H3,(H,26,31).
What are the key properties of methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 461.55 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-oxo-6-phenyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24653031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).