4-(4-chloropyrimidin-2-yl)butan-1-amine

C8H12ClN3 — CID 157220719

IUPAC4-(4-chloropyrimidin-2-yl)butan-1-amine
SMILESNCCCCc1nccc(Cl)n1
InChIInChI=1S/C8H12ClN3/c9-7-4-6-11-8(12-7)3-1-2-5-10/h4,6H,1-3,5,10H2
InChIKeyXLXMFVJDIFGORO-UHFFFAOYSA-N
MW185.66 g/mol
LogP1.41
Rot. Bonds4

About 4-(4-chloropyrimidin-2-yl)butan-1-amine

4-(4-chloropyrimidin-2-yl)butan-1-amine (PubChem CID 157220719) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 4-(4-chloropyrimidin-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chloropyrimidin-2-yl)butan-1-amine
PubChem CID157220719
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name4-(4-chloropyrimidin-2-yl)butan-1-amine
SMILESNCCCCc1nccc(Cl)n1
InChIInChI=1S/C8H12ClN3/c9-7-4-6-11-8(12-7)3-1-2-5-10/h4,6H,1-3,5,10H2
InChIKeyXLXMFVJDIFGORO-UHFFFAOYSA-N
XLogP1.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4,6-dichloro-1,3,5-triazin-2-yl)hexan-1-amine
CID 87260113
4-chloro-2-(methoxymethyl)pyrimidine
CID 14306130
1-(4-chloropyrimidin-2-yl)-N-methylmethanamine
CID 125130391
2-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]ethanamine
CID 82477239
4-(6-chloroisoquinolin-1-yl)butan-1-amine
CID 82577669
4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
CID 66143757
4-chloro-2-(2-phenylmethoxyethyl)pyrimidine
CID 130968906
2-(4-bromopyrimidin-2-yl)ethanamine
CID 105454055
4-quinolin-4-ylbutan-1-amine
CID 10559963
4-isoquinolin-1-ylbutan-1-amine
CID 57124136
3-[4-(4-methylsulfanylphenyl)pyrimidin-2-yl]propan-1-amine
CID 116898098
3-(8-chloroquinazolin-2-yl)propan-1-amine
CID 105478668

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrimidin-2-yl)butan-1-amine?
The IUPAC name of 4-(4-chloropyrimidin-2-yl)butan-1-amine (CID 157220719) is 4-(4-chloropyrimidin-2-yl)butan-1-amine.
What is the SMILES notation for 4-(4-chloropyrimidin-2-yl)butan-1-amine?
The canonical SMILES for 4-(4-chloropyrimidin-2-yl)butan-1-amine is NCCCCc1nccc(Cl)n1.
What is the InChIKey of 4-(4-chloropyrimidin-2-yl)butan-1-amine?
The InChIKey is XLXMFVJDIFGORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-7-4-6-11-8(12-7)3-1-2-5-10/h4,6H,1-3,5,10H2.
What are the key properties of 4-(4-chloropyrimidin-2-yl)butan-1-amine?
4-(4-chloropyrimidin-2-yl)butan-1-amine has a molecular weight of 185.66 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrimidin-2-yl)butan-1-amine is sourced from PubChem (CID 157220719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).