6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine

C18H25N5 — CID 22544049

IUPAC6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
SMILESCCc1ccccc1Nc1ncnc(N2CCCCCC2)c1N
InChIInChI=1S/C18H25N5/c1-2-14-9-5-6-10-15(14)22-17-16(19)18(21-13-20-17)23-11-7-3-4-8-12-23/h5-6,9-10,13H,2-4,7-8,11-12,19H2,1H3,(H,20,21,22)
InChIKeySVYQFRLPJSXYQZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.75
Rot. Bonds4

About 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine (PubChem CID 22544049) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
PubChem CID22544049
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
SMILESCCc1ccccc1Nc1ncnc(N2CCCCCC2)c1N
InChIInChI=1S/C18H25N5/c1-2-14-9-5-6-10-15(14)22-17-16(19)18(21-13-20-17)23-11-7-3-4-8-12-23/h5-6,9-10,13H,2-4,7-8,11-12,19H2,1H3,(H,20,21,22)
InChIKeySVYQFRLPJSXYQZ-UHFFFAOYSA-N
XLogP3.75
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075
4-N-(4-ethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22544263
4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544045
4-N-(2-ethylphenyl)-6-imidazol-1-ylpyrimidine-4,5-diamine
CID 22544226
4-N-(2-ethylphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 22544115
4-N-cyclopentyl-6-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544200
6-pyrrolidin-1-yl-4-N-quinolin-8-ylpyrimidine-4,5-diamine
CID 19137290
4-N-(2,5-dimethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22546979
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
6-N-butyl-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544033
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
6-piperidin-1-yl-4-N-pyridin-4-ylpyrimidine-4,5-diamine
CID 22543393

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine (CID 22544049) is 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine is CCc1ccccc1Nc1ncnc(N2CCCCCC2)c1N.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
The InChIKey is SVYQFRLPJSXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-14-9-5-6-10-15(14)22-17-16(19)18(21-13-20-17)23-11-7-3-4-8-12-23/h5-6,9-10,13H,2-4,7-8,11-12,19H2,1H3,(H,20,21,22).
What are the key properties of 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine has a molecular weight of 311.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22544049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).