2-(azepan-1-yl)-N-benzylpyrimidin-4-amine

C17H22N4 — CID 112889457

IUPAC2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ccnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H22N4/c1-2-7-13-21(12-6-1)17-18-11-10-16(20-17)19-14-15-8-4-3-5-9-15/h3-5,8-11H,1-2,6-7,12-14H2,(H,18,19,20)
InChIKeyGLRBOWNWPPMVCV-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.47
Rot. Bonds4

About 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine

2-(azepan-1-yl)-N-benzylpyrimidin-4-amine (PubChem CID 112889457) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
PubChem CID112889457
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ccnc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C17H22N4/c1-2-7-13-21(12-6-1)17-18-11-10-16(20-17)19-14-15-8-4-3-5-9-15/h3-5,8-11H,1-2,6-7,12-14H2,(H,18,19,20)
InChIKeyGLRBOWNWPPMVCV-UHFFFAOYSA-N
XLogP3.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
2-(azepan-1-yl)-N-(3-phenylpropyl)pyrimidin-4-amine
CID 112899263
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
N-benzyl-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-4-amine
CID 54582423
3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122048200
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
N-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112891904
N-(2-methylpropyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112883142
N-(3-methylbutyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884684
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888087
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine?
The IUPAC name of 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine (CID 112889457) is 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine is c1ccc(CNc2ccnc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine?
The InChIKey is GLRBOWNWPPMVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-7-13-21(12-6-1)17-18-11-10-16(20-17)19-14-15-8-4-3-5-9-15/h3-5,8-11H,1-2,6-7,12-14H2,(H,18,19,20).
What are the key properties of 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine?
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine has a molecular weight of 282.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-benzylpyrimidin-4-amine is sourced from PubChem (CID 112889457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).