6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid

C16H18N2O2S — CID 82220047

IUPAC6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESC=CCSC1=NC(c2ccc(C)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H18N2O2S/c1-4-9-21-16-17-11(3)13(15(19)20)14(18-16)12-7-5-10(2)6-8-12/h4-8,14H,1,9H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyDXMHIJKYVZVSIJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.27
Rot. Bonds4

About 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid

6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 82220047) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID82220047
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESC=CCSC1=NC(c2ccc(C)cc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H18N2O2S/c1-4-9-21-16-17-11(3)13(15(19)20)14(18-16)12-7-5-10(2)6-8-12/h4-8,14H,1,9H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyDXMHIJKYVZVSIJ-UHFFFAOYSA-N
XLogP3.27
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
2-[[5-acetyl-6-methyl-4-(4-methylphenyl)-1,4-dihydropyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 122198611
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
(4R)-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 7405579
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769608
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 3127323
4-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769554
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
ethyl 4-(4-chlorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187360

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 82220047) is 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid is C=CCSC1=NC(c2ccc(C)cc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is DXMHIJKYVZVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-9-21-16-17-11(3)13(15(19)20)14(18-16)12-7-5-10(2)6-8-12/h4-8,14H,1,9H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid?
6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-methylphenyl)-2-prop-2-enylsulfanyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 82220047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).