N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine

C12H19ClN4 — CID 79557528

IUPACN-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine
SMILESClc1cnc(NCCN2CCCCCC2)nc1
InChIInChI=1S/C12H19ClN4/c13-11-9-15-12(16-10-11)14-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,14,15,16)
InChIKeyLABOUWXYINCNRH-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.42
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine

N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine (PubChem CID 79557528) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine
PubChem CID79557528
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC NameN-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine
SMILESClc1cnc(NCCN2CCCCCC2)nc1
InChIInChI=1S/C12H19ClN4/c13-11-9-15-12(16-10-11)14-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,14,15,16)
InChIKeyLABOUWXYINCNRH-UHFFFAOYSA-N
XLogP2.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[2-(azetidin-1-yl)ethyl]pyrimidine-2,5-diamine
CID 164651947
2-N,4-N-bis(2-piperidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 173305313
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
3-chloro-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine
CID 62634309
N-[2-(azepan-1-yl)ethyl]-5-bromo-3-chloropyridin-2-amine
CID 103582430
N-[2-(azepan-1-yl)ethyl]-3-chloropyridin-2-amine
CID 61241551
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
5-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 62993016
5-chloro-N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]pyrimidin-2-amine
CID 131924906
N-but-3-ynyl-5-chloropyrimidin-2-amine
CID 79556886
5-chloro-N-(2-cyclopentylethyl)pyrimidin-2-amine
CID 79555365

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine (CID 79557528) is N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine is Clc1cnc(NCCN2CCCCCC2)nc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine?
The InChIKey is LABOUWXYINCNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c13-11-9-15-12(16-10-11)14-5-8-17-6-3-1-2-4-7-17/h9-10H,1-8H2,(H,14,15,16).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine?
N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine has a molecular weight of 254.76 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 79557528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).