methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate

C16H18N2O2S — CID 62367431

IUPACmethyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(CCc2cccc(C)c2)nc1=S
InChIInChI=1S/C16H18N2O2S/c1-10-5-4-6-12(9-10)7-8-13-17-11(2)14(15(21)18-13)16(19)20-3/h4-6,9H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyXSJNXMASFLYAKY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.33
Rot. Bonds4

About methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate

methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate (PubChem CID 62367431) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
PubChem CID62367431
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namemethyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(CCc2cccc(C)c2)nc1=S
InChIInChI=1S/C16H18N2O2S/c1-10-5-4-6-12(9-10)7-8-13-17-11(2)14(15(21)18-13)16(19)20-3/h4-6,9H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyXSJNXMASFLYAKY-UHFFFAOYSA-N
XLogP3.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-2-pentan-3-yl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 24694033
2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
CID 104602117
methyl 2-(2-chloro-3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 81454169
methyl 2-(3,5-dichlorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 29270056
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
6-[[2-(3-methylphenyl)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904632
2-[5-methyl-2-[(3-methylphenyl)methyl]-1H-imidazol-4-yl]acetic acid
CID 82294163
methyl 5-amino-6-[2-(3-methylphenyl)ethylamino]pyridine-2-carboxylate
CID 114406367
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
[2-[2-(3-methylphenyl)ethyl]-1H-benzimidazol-4-yl]methanamine
CID 104721289

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate (CID 62367431) is methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C)[nH]c(CCc2cccc(C)c2)nc1=S.
What is the InChIKey of methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
The InChIKey is XSJNXMASFLYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-5-4-6-12(9-10)7-8-13-17-11(2)14(15(21)18-13)16(19)20-3/h4-6,9H,7-8H2,1-3H3,(H,17,18,21).
What are the key properties of methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[2-(3-methylphenyl)ethyl]-4-sulfanylidene-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62367431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).