4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine

C20H28N4 — CID 112933669

IUPAC4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine
SMILESCCCCNc1nc(-c2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H28N4/c1-2-3-13-21-20-22-18(17-11-7-6-8-12-17)16-19(23-20)24-14-9-4-5-10-15-24/h6-8,11-12,16H,2-5,9-10,13-15H2,1H3,(H,21,22,23)
InChIKeyORSPBAFZJPRIIH-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.74
Rot. Bonds6

About 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine

4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine (PubChem CID 112933669) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine
PubChem CID112933669
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine
SMILESCCCCNc1nc(-c2ccccc2)cc(N2CCCCCC2)n1
InChIInChI=1S/C20H28N4/c1-2-3-13-21-20-22-18(17-11-7-6-8-12-17)16-19(23-20)24-14-9-4-5-10-15-24/h6-8,11-12,16H,2-5,9-10,13-15H2,1H3,(H,21,22,23)
InChIKeyORSPBAFZJPRIIH-UHFFFAOYSA-N
XLogP4.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112933620
N-[(4-fluorophenyl)methyl]-4-phenyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112934497
N-[2-(3-methoxyphenyl)ethyl]-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934109
4-phenyl-N-(pyridin-4-ylmethyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934103
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenyl-N-propylpyrimidin-2-amine
CID 112932556
N-pentyl-6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112934269
N-butyl-N-methyl-4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112934134
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-6-phenylpyrimidin-2-amine
CID 112935363
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-phenylpyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112936186
N-(2-methoxyethyl)-4-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112935030
N',N'-dimethyl-N-[4-(3-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]ethane-1,2-diamine
CID 112935945

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine (CID 112933669) is 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine is CCCCNc1nc(-c2ccccc2)cc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine?
The InChIKey is ORSPBAFZJPRIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-2-3-13-21-20-22-18(17-11-7-6-8-12-17)16-19(23-20)24-14-9-4-5-10-15-24/h6-8,11-12,16H,2-5,9-10,13-15H2,1H3,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine?
4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine has a molecular weight of 324.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-butyl-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 112933669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).