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

C15H18N2O2S2 — CID 15758669

IUPACmethyl (4S)-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-/m1/s1
InChIKeyICYWRBHDRZSYQC-CYBMUJFWSA-N
MW322.46 g/mol
LogP3.22
Rot. Bonds3

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

methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15758669) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15758669
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Namemethyl (4S)-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-/m1/s1
InChIKeyICYWRBHDRZSYQC-CYBMUJFWSA-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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Related Compounds

methyl 6-methyl-2-methylsulfanyl-4-(2-methylsulfanyl-3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 15758671
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-6-methyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 86746709
methyl 4-(2-methoxynaphthalen-1-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 4190745
ethyl 4-(furan-2-yl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 146364871
(4R)-6-methyl-2-methylsulfanyl-N,4-diphenyl-1,4-dihydropyrimidine-5-carboxamide
CID 40640102
methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
4-(4-methoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxamide
CID 3439264
ethyl (4S)-2-(2-anilino-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 124531650
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
ethyl 4-(2,3-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 4648481
methyl (4S)-6-methyl-4-phenyl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 124561522
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 15758669) is methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-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 (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ICYWRBHDRZSYQC-CYBMUJFWSA-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-/m1/s1.
What are the key properties of methyl (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-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 (4S)-6-methyl-2-methylsulfanyl-4-(2-methylsulfanylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15758669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).