2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione

C12H13N3S — CID 106515497

IUPAC2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccncc2)[nH]1
InChIInChI=1S/C12H13N3S/c1-3-10-14-11(8(2)12(16)15-10)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyJJONLUDQYVJGCJ-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.07
Rot. Bonds2

About 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione

2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106515497) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
PubChem CID106515497
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccncc2)[nH]1
InChIInChI=1S/C12H13N3S/c1-3-10-14-11(8(2)12(16)15-10)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyJJONLUDQYVJGCJ-UHFFFAOYSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-methyl-6-(2-methyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106521422
2,5-dimethyl-6-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106515530
2-ethyl-5-methyl-6-(3,4,5-trifluorophenyl)-1H-pyrimidine-4-thione
CID 106515648
2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514830
6-(3,5-dimethoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106519169
2-ethyl-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516662
6-(4-chloro-3-methoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106518971
2-ethyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514948
6-(2,6-dimethoxyphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106522257
6-(3-cyclobutylphenyl)-2-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106522451
2-ethyl-6-(2-methoxy-3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523150
6-(3-ethylphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione (CID 106515497) is 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione is CCc1nc(=S)c(C)c(-c2ccncc2)[nH]1.
What is the InChIKey of 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is JJONLUDQYVJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-3-10-14-11(8(2)12(16)15-10)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione?
2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-6-pyridin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106515497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).