4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine

C18H24N4O — CID 112901569

IUPAC4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
SMILESCCOc1ccccc1Nc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H24N4O/c1-2-23-16-10-6-5-9-15(16)20-18-19-12-11-17(21-18)22-13-7-3-4-8-14-22/h5-6,9-12H,2-4,7-8,13-14H2,1H3,(H,19,20,21)
InChIKeyLETIKOQDDMFJMV-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.00
Rot. Bonds5

About 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine

4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine (PubChem CID 112901569) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
PubChem CID112901569
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
SMILESCCOc1ccccc1Nc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C18H24N4O/c1-2-23-16-10-6-5-9-15(16)20-18-19-12-11-17(21-18)22-13-7-3-4-8-14-22/h5-6,9-12H,2-4,7-8,13-14H2,1H3,(H,19,20,21)
InChIKeyLETIKOQDDMFJMV-UHFFFAOYSA-N
XLogP4.00
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
N-(2-propan-2-yloxyphenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883925
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
N-(2-phenoxyphenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883965
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
N-(2-ethoxyphenyl)-2-piperidin-1-ylpyrimidin-4-amine
CID 112884703
N-(2-ethoxyphenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868907
4-(4-ethylpiperazin-1-yl)-N-(2-phenoxyphenyl)pyrimidin-2-amine
CID 112888352
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
N-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112898785
4-N-cycloheptyl-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112899905

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine (CID 112901569) is 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine is CCOc1ccccc1Nc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine?
The InChIKey is LETIKOQDDMFJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-23-16-10-6-5-9-15(16)20-18-19-12-11-17(21-18)22-13-7-3-4-8-14-22/h5-6,9-12H,2-4,7-8,13-14H2,1H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine?
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine has a molecular weight of 312.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 112901569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).