methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate

C15H18N2O2S2 — CID 15758668

IUPACmethyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(SC)=N[C@H]1c1ccccc1SC
InChIInChI=1S/C15H18N2O2S2/c1-9-12(14(18)19-2)13(17-15(16-9)21-4)10-7-5-6-8-11(10)20-3/h5-8,13H,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyICYWRBHDRZSYQC-ZDUSSCGKSA-N
MW322.46 g/mol
LogP3.22
Rot. Bonds3

About methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15758668) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15758668
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Namemethyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(SC)=N[C@H]1c1ccccc1SC
InChIInChI=1S/C15H18N2O2S2/c1-9-12(14(18)19-2)13(17-15(16-9)21-4)10-7-5-6-8-11(10)20-3/h5-8,13H,1-4H3,(H,16,17)/t13-/m0/s1
InChIKeyICYWRBHDRZSYQC-ZDUSSCGKSA-N
XLogP3.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 15758668) is methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(SC)=N[C@H]1c1ccccc1SC.
What is the InChIKey of methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ICYWRBHDRZSYQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-9-12(14(18)19-2)13(17-15(16-9)21-4)10-7-5-6-8-11(10)20-3/h5-8,13H,1-4H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 322.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15758668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).