4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane

C15H18N4S — CID 166200680

IUPAC4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane
SMILESCc1cc(N2CCCSCC2)nc(-c2ccccn2)n1
InChIInChI=1S/C15H18N4S/c1-12-11-14(19-7-4-9-20-10-8-19)18-15(17-12)13-5-2-3-6-16-13/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyJITSBZUCMWOVKS-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.79
Rot. Bonds2

About 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane

4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane (PubChem CID 166200680) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane
PubChem CID166200680
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane
SMILESCc1cc(N2CCCSCC2)nc(-c2ccccn2)n1
InChIInChI=1S/C15H18N4S/c1-12-11-14(19-7-4-9-20-10-8-19)18-15(17-12)13-5-2-3-6-16-13/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyJITSBZUCMWOVKS-UHFFFAOYSA-N
XLogP2.79
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane?
The IUPAC name of 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane (CID 166200680) is 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane?
The canonical SMILES for 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane is Cc1cc(N2CCCSCC2)nc(-c2ccccn2)n1.
What is the InChIKey of 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane?
The InChIKey is JITSBZUCMWOVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-12-11-14(19-7-4-9-20-10-8-19)18-15(17-12)13-5-2-3-6-16-13/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane?
4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane has a molecular weight of 286.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane is sourced from PubChem (CID 166200680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).