4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine

C17H28N4 — CID 140517173

IUPAC4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine
SMILESC/C=C/CCCCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C17H28N4/c1-2-3-4-5-8-12-18-17-19-13-11-16(20-17)21-14-9-6-7-10-15-21/h2-3,11,13H,4-10,12,14-15H2,1H3,(H,18,19,20)/b3-2+
InChIKeyHVQQXHDMWVQKLZ-NSCUHMNNSA-N
MW288.44 g/mol
LogP4.02
Rot. Bonds7

About 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine (PubChem CID 140517173) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine
PubChem CID140517173
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine
SMILESC/C=C/CCCCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C17H28N4/c1-2-3-4-5-8-12-18-17-19-13-11-16(20-17)21-14-9-6-7-10-15-21/h2-3,11,13H,4-10,12,14-15H2,1H3,(H,18,19,20)/b3-2+
InChIKeyHVQQXHDMWVQKLZ-NSCUHMNNSA-N
XLogP4.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883334
4-(azepan-1-yl)-N-tert-butylpyrimidin-2-amine
CID 112899807
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-cyclohexyl-N'-methylethane-1,2-diamine
CID 90747007
4-(azepan-1-yl)-N-[(2-methylphenyl)methyl]pyrimidin-2-amine
CID 112889908
N-pentyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898903
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 112892567
[4-(azocan-1-yl)pyrimidin-2-yl]hydrazine
CID 80932713
4-(4,4-dimethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80843521
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 66903731
N-[2-(3-chlorophenyl)ethyl]-4-piperidin-1-ylpyrimidin-2-amine
CID 112884508
4-(azepan-1-yl)-N-butan-2-ylpyrimidin-2-amine
CID 112883747

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine (CID 140517173) is 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine is C/C=C/CCCCNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine?
The InChIKey is HVQQXHDMWVQKLZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H28N4/c1-2-3-4-5-8-12-18-17-19-13-11-16(20-17)21-14-9-6-7-10-15-21/h2-3,11,13H,4-10,12,14-15H2,1H3,(H,18,19,20)/b3-2+.
What are the key properties of 4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(E)-hept-5-enyl]pyrimidin-2-amine has a molecular weight of 288.44 g/mol, XLogP of 4.02, 7 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-[(E)-hept-5-enyl]pyrimidin-2-amine is sourced from PubChem (CID 140517173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).