4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine

C18H24N4 — CID 112901537

IUPAC4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C18H24N4/c1-14-11-15(2)13-16(12-14)20-18-19-8-7-17(21-18)22-9-5-3-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyUKSUFCUSZHFWGM-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.22
Rot. Bonds3

About 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine

4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine (PubChem CID 112901537) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
PubChem CID112901537
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(N3CCCCCC3)n2)c1
InChIInChI=1S/C18H24N4/c1-14-11-15(2)13-16(12-14)20-18-19-8-7-17(21-18)22-9-5-3-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyUKSUFCUSZHFWGM-UHFFFAOYSA-N
XLogP4.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-yl)-N-(4-bromophenyl)pyrimidin-2-amine
CID 112901564
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
4-(azepan-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 112901579
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
4-N,4-N-diethyl-1-N-(4-piperidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112884574
N-(2,3-dimethylphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884524
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935
[4-(azocan-1-yl)pyrimidin-2-yl]hydrazine
CID 80932713
N-(2-bromophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884584
4-N,4-N-diethyl-1-N-(4-pyrrolidin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
CID 112883943
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine (CID 112901537) is 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(N3CCCCCC3)n2)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
The InChIKey is UKSUFCUSZHFWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-14-11-15(2)13-16(12-14)20-18-19-8-7-17(21-18)22-9-5-3-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine?
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine has a molecular weight of 296.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 112901537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).