2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione

C12H13N3S — CID 106518953

IUPAC2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cnccc2C)[nH]1
InChIInChI=1S/C12H13N3S/c1-7-4-5-13-6-10(7)11-8(2)12(16)15-9(3)14-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyANUDPXFNOKVVGR-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.13
Rot. Bonds1

About 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione

2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione (PubChem CID 106518953) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
PubChem CID106518953
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
SMILESCc1nc(=S)c(C)c(-c2cnccc2C)[nH]1
InChIInChI=1S/C12H13N3S/c1-7-4-5-13-6-10(7)11-8(2)12(16)15-9(3)14-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyANUDPXFNOKVVGR-UHFFFAOYSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione (CID 106518953) is 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione is Cc1nc(=S)c(C)c(-c2cnccc2C)[nH]1.
What is the InChIKey of 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
The InChIKey is ANUDPXFNOKVVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-7-4-5-13-6-10(7)11-8(2)12(16)15-9(3)14-11/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione?
2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione has a molecular weight of 231.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).