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

C26H27N5O3S — CID 24653106

IUPACmethyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2C)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-16-8-7-11-18(14-16)23-28-29-26(30(23)2)35-15-20-21(24(32)34-3)22(17-9-5-4-6-10-17)27-25(33)31(20)19-12-13-19/h4-11,14,19,22H,12-13,15H2,1-3H3,(H,27,33)
InChIKeyMHEXIWJXAZOFQY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.24
Rot. Bonds7

About 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

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 (PubChem CID 24653106) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24653106
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Namemethyl 3-cyclopropyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2C)N(C2CC2)C(=O)NC1c1ccccc1
InChIInChI=1S/C26H27N5O3S/c1-16-8-7-11-18(14-16)23-28-29-26(30(23)2)35-15-20-21(24(32)34-3)22(17-9-5-4-6-10-17)27-25(33)31(20)19-12-13-19/h4-11,14,19,22H,12-13,15H2,1-3H3,(H,27,33)
InChIKeyMHEXIWJXAZOFQY-UHFFFAOYSA-N
XLogP4.24
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CSc2nnc(-c3cccc(C)c3)n2C)N(C2CC2)C(=O)NC1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MHEXIWJXAZOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-16-8-7-11-18(14-16)23-28-29-26(30(23)2)35-15-20-21(24(32)34-3)22(17-9-5-4-6-10-17)27-25(33)31(20)19-12-13-19/h4-11,14,19,22H,12-13,15H2,1-3H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 489.60 g/mol, XLogP of 4.24, 7 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-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).