4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine

C18H24N4O — CID 22540689

IUPAC4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1cc(C)cc(Oc2ncnc(N3CCCCCC3)c2N)c1
InChIInChI=1S/C18H24N4O/c1-13-9-14(2)11-15(10-13)23-18-16(19)17(20-12-21-18)22-7-5-3-4-6-8-22/h9-12H,3-8,19H2,1-2H3
InChIKeyWRBLKSAYOKUVAU-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.85
Rot. Bonds3

About 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine

4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine (PubChem CID 22540689) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine
PubChem CID22540689
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine
SMILESCc1cc(C)cc(Oc2ncnc(N3CCCCCC3)c2N)c1
InChIInChI=1S/C18H24N4O/c1-13-9-14(2)11-15(10-13)23-18-16(19)17(20-12-21-18)22-7-5-3-4-6-8-22/h9-12H,3-8,19H2,1-2H3
InChIKeyWRBLKSAYOKUVAU-UHFFFAOYSA-N
XLogP3.85
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-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

4-(4-methylphenoxy)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137368
4-(3,5-dimethylphenoxy)-6-(3-methylpiperidin-1-yl)pyrimidin-5-amine
CID 22540701
2-[4-[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 22540705
4-(4-bromophenoxy)-6-piperidin-1-ylpyrimidin-5-amine
CID 19137603
4-(azepan-1-yl)-6-naphthalen-2-yloxypyrimidin-5-amine
CID 22543614
4-naphthalen-1-yloxy-6-piperidin-1-ylpyrimidin-5-amine
CID 22541377
4-(4-methylphenoxy)-6-(4-phenylpiperazin-1-yl)pyrimidin-5-amine
CID 19138635
4-(3,5-dimethylphenoxy)-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 22540861
4-cyclohexyloxy-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137416
4-(4-methylphenoxy)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-amine
CID 19152632
6-piperidin-1-ylpyrimidine-4,5-diamine
CID 786539
2-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylquinoxaline
CID 50764074

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine?
The IUPAC name of 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine (CID 22540689) is 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine is Cc1cc(C)cc(Oc2ncnc(N3CCCCCC3)c2N)c1.
What is the InChIKey of 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine?
The InChIKey is WRBLKSAYOKUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-9-14(2)11-15(10-13)23-18-16(19)17(20-12-21-18)22-7-5-3-4-6-8-22/h9-12H,3-8,19H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine?
4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine has a molecular weight of 312.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine is sourced from PubChem (CID 22540689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).