1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane

C14H18ClN5 — CID 106715363

IUPAC1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane
SMILESCn1cc(-c2cc(Cl)nc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C14H18ClN5/c1-19-10-11(9-16-19)12-8-13(15)18-14(17-12)20-6-4-2-3-5-7-20/h8-10H,2-7H2,1H3
InChIKeyMOCBHDAEPWNAMH-UHFFFAOYSA-N
MW291.79 g/mol
LogP2.91
Rot. Bonds2

About 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane

1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane (PubChem CID 106715363) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane
PubChem CID106715363
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane
SMILESCn1cc(-c2cc(Cl)nc(N3CCCCCC3)n2)cn1
InChIInChI=1S/C14H18ClN5/c1-19-10-11(9-16-19)12-8-13(15)18-14(17-12)20-6-4-2-3-5-7-20/h8-10H,2-7H2,1H3
InChIKeyMOCBHDAEPWNAMH-UHFFFAOYSA-N
XLogP2.91
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-methylpyrazol-4-yl)-N-propyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 106715942
4-chloro-2-(2,2-dimethylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 107925460
4-chloro-2-(2-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715389
4-chloro-6-(1-methylpyrazol-4-yl)-2-propylpyrimidine
CID 80945558
2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771798
4-chloro-2-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715379
[2-(4-methylpiperazin-1-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]hydrazine
CID 106716175
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 44824519
4-chloro-2-(1-methylpyrazol-4-yl)-6-phenylpyrimidine
CID 43557664
4-(1-methylpyrazol-4-yl)-6-piperidin-1-ylpyrimidine
CID 39741292
4-[4-ethyl-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholine
CID 39756782
4-chloro-6-(1-methylpyrazol-4-yl)-2-(6-methyl-2-pyridinyl)pyrimidine
CID 106715293

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane (CID 106715363) is 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane is Cn1cc(-c2cc(Cl)nc(N3CCCCCC3)n2)cn1.
What is the InChIKey of 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane?
The InChIKey is MOCBHDAEPWNAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-19-10-11(9-16-19)12-8-13(15)18-14(17-12)20-6-4-2-3-5-7-20/h8-10H,2-7H2,1H3.
What are the key properties of 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane?
1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane has a molecular weight of 291.79 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 106715363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).