6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine

C20H28N4 — CID 112879898

IUPAC6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine
SMILESCCC(C)Nc1cc(N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4/c1-3-16(2)21-18-15-19(24-13-9-4-5-10-14-24)23-20(22-18)17-11-7-6-8-12-17/h6-8,11-12,15-16H,3-5,9-10,13-14H2,1-2H3,(H,21,22,23)
InChIKeyHCRXCJRTXKEANQ-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.73
Rot. Bonds5

About 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine

6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine (PubChem CID 112879898) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine
PubChem CID112879898
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine
SMILESCCC(C)Nc1cc(N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4/c1-3-16(2)21-18-15-19(24-13-9-4-5-10-14-24)23-20(22-18)17-11-7-6-8-12-17/h6-8,11-12,15-16H,3-5,9-10,13-14H2,1-2H3,(H,21,22,23)
InChIKeyHCRXCJRTXKEANQ-UHFFFAOYSA-N
XLogP4.73
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112879854
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
6-(azepan-1-yl)-N-(2-methylpropyl)-2-phenylpyrimidin-4-amine
CID 112879821
ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112879888
6-(azepan-1-yl)-N-butan-2-yl-2-methylpyrimidin-4-amine
CID 112868302
4-N-butan-2-yl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879173
5-methyl-N-(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)-1,2-oxazol-3-amine
CID 112880152
6-morpholin-4-yl-2-phenyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 112880500
N-[(2-fluorophenyl)methyl]-2-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112880106
6-(azepan-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 112881321
N-(furan-2-ylmethyl)-2-phenyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112880103
1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine (CID 112879898) is 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine is CCC(C)Nc1cc(N2CCCCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine?
The InChIKey is HCRXCJRTXKEANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-3-16(2)21-18-15-19(24-13-9-4-5-10-14-24)23-20(22-18)17-11-7-6-8-12-17/h6-8,11-12,15-16H,3-5,9-10,13-14H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine?
6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine has a molecular weight of 324.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 112879898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).