2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C15H19N3S — CID 106477890

IUPAC2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCc1cnccc1-c1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C15H19N3S/c1-5-11-8-16-7-6-12(11)14-17-10(4)13(9(2)3)15(19)18-14/h6-9H,5H2,1-4H3,(H,17,18,19)
InChIKeyBOGUVDPBROMLCS-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.20
Rot. Bonds3

About 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477890) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477890
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCc1cnccc1-c1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C15H19N3S/c1-5-11-8-16-7-6-12(11)14-17-10(4)13(9(2)3)15(19)18-14/h6-9H,5H2,1-4H3,(H,17,18,19)
InChIKeyBOGUVDPBROMLCS-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.20
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-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477890) is 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is CCc1cnccc1-c1nc(=S)c(C(C)C)c(C)[nH]1.
What is the InChIKey of 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is BOGUVDPBROMLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-5-11-8-16-7-6-12(11)14-17-10(4)13(9(2)3)15(19)18-14/h6-9H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 273.40 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-pyridinyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).