6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine

C18H25N5 — CID 22539519

IUPAC6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1ncnc(N2CCCCCC2)c1N
InChIInChI=1S/C18H25N5/c1-22(13-15-9-5-4-6-10-15)17-16(19)18(21-14-20-17)23-11-7-2-3-8-12-23/h4-6,9-10,14H,2-3,7-8,11-13,19H2,1H3
InChIKeyVOAKFBGCWBTTGY-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.08
Rot. Bonds4

About 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine (PubChem CID 22539519) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
PubChem CID22539519
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1ncnc(N2CCCCCC2)c1N
InChIInChI=1S/C18H25N5/c1-22(13-15-9-5-4-6-10-15)17-16(19)18(21-14-20-17)23-11-7-2-3-8-12-23/h4-6,9-10,14H,2-3,7-8,11-13,19H2,1H3
InChIKeyVOAKFBGCWBTTGY-UHFFFAOYSA-N
XLogP3.08
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-methylpyrimidine-4,5-diamine
CID 22539526
4-N-benzyl-6-(2,3-dihydroindol-1-yl)-4-N-methylpyrimidine-4,5-diamine
CID 22539480
4-N,4-N-dimethyl-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19136884
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
6-(azepan-1-yl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5-diamine
CID 19137813
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
6-(4-benzhydrylpiperazin-1-yl)-4-N,4-N-dibenzylpyrimidine-4,5-diamine
CID 19136335
4-N,4-N-dibenzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136465
N-methyl-5-nitro-N-(2-phenylethyl)-6-piperidin-1-ylpyrimidin-4-amine
CID 3847713
4-N-benzyl-4-N-methyl-6-N-propylpyrimidine-4,5,6-triamine
CID 22539506
4-N-benzyl-4-N-methyl-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22539520
4-N-ethyl-4-N-(3-methylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22539280

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine (CID 22539519) is 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine is CN(Cc1ccccc1)c1ncnc(N2CCCCCC2)c1N.
What is the InChIKey of 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine?
The InChIKey is VOAKFBGCWBTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-22(13-15-9-5-4-6-10-15)17-16(19)18(21-14-20-17)23-11-7-2-3-8-12-23/h4-6,9-10,14H,2-3,7-8,11-13,19H2,1H3.
What are the key properties of 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine has a molecular weight of 311.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 22539519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).