1-(5-chloropyrimidin-4-yl)azepane;hydrochloride

C10H15Cl2N3 — CID 172880685

IUPAC1-(5-chloropyrimidin-4-yl)azepane;hydrochloride
SMILESCl.Clc1cncnc1N1CCCCCC1
InChIInChI=1S/C10H14ClN3.ClH/c11-9-7-12-8-13-10(9)14-5-3-1-2-4-6-14;/h7-8H,1-6H2;1H
InChIKeySQAXSPJLZUHXIT-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.93
Rot. Bonds1

About 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride

1-(5-chloropyrimidin-4-yl)azepane;hydrochloride (PubChem CID 172880685) has the molecular formula C10H15Cl2N3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride.

Molecular Properties

Compound Name1-(5-chloropyrimidin-4-yl)azepane;hydrochloride
PubChem CID172880685
Molecular FormulaC10H15Cl2N3
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name1-(5-chloropyrimidin-4-yl)azepane;hydrochloride
SMILESCl.Clc1cncnc1N1CCCCCC1
InChIInChI=1S/C10H14ClN3.ClH/c11-9-7-12-8-13-10(9)14-5-3-1-2-4-6-14;/h7-8H,1-6H2;1H
InChIKeySQAXSPJLZUHXIT-UHFFFAOYSA-N
XLogP2.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzylpiperazin-1-yl)-5-chloropyrimidine
CID 130167475
methyl 1-(5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 105370413
2-[1-(5-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 105370226
N-[1-(5-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcyclopropanecarboxamide
CID 172890939
5-chloro-4-[4-(2-chloroethoxy)piperidin-1-yl]pyrimidine
CID 105370712
1-(5-chloropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 105370258
5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine
CID 105370757
3-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]pentan-1-amine
CID 105368917
4-(azocan-1-yl)-6-chloropyrimidin-5-amine
CID 62663067
1-(5-chloropyrimidin-4-yl)-1,4-diazaspiro[5.5]undecane
CID 105370009
1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-2-(diethylamino)ethanone
CID 133481333
4-piperidin-1-ylpyrimidine-5-carboximidamide
CID 83882552

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride?
The IUPAC name of 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride (CID 172880685) is 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride.
What is the SMILES notation for 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride?
The canonical SMILES for 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride is Cl.Clc1cncnc1N1CCCCCC1.
What is the InChIKey of 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride?
The InChIKey is SQAXSPJLZUHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3.ClH/c11-9-7-12-8-13-10(9)14-5-3-1-2-4-6-14;/h7-8H,1-6H2;1H.
What are the key properties of 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride?
1-(5-chloropyrimidin-4-yl)azepane;hydrochloride has a molecular weight of 248.16 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-4-yl)azepane;hydrochloride is sourced from PubChem (CID 172880685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).