azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone

C22H30N4O — CID 112854359

IUPACazepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCC(C)CCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O/c1-17(2)12-13-23-20-16-19(22(27)26-14-8-3-4-9-15-26)24-21(25-20)18-10-6-5-7-11-18/h5-7,10-11,16-17H,3-4,8-9,12-15H2,1-2H3,(H,23,24,25)
InChIKeyZSPVEXNQQXLZCD-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.62
Rot. Bonds6

About azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone

azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone (PubChem CID 112854359) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
PubChem CID112854359
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Nameazepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCC(C)CCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H30N4O/c1-17(2)12-13-23-20-16-19(22(27)26-14-8-3-4-9-15-26)24-21(25-20)18-10-6-5-7-11-18/h5-7,10-11,16-17H,3-4,8-9,12-15H2,1-2H3,(H,23,24,25)
InChIKeyZSPVEXNQQXLZCD-UHFFFAOYSA-N
XLogP4.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112853813
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112852347
(4-methylpiperidin-1-yl)-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112852344
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
[6-(4-methylanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852761
[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852983
[6-(3-methylbutylamino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111959
6-(2-methoxyethylamino)-N-(3-methylbutyl)-2-phenylpyrimidine-4-carboxamide
CID 112853132
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone (CID 112854359) is azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone is CC(C)CCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone?
The InChIKey is ZSPVEXNQQXLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-17(2)12-13-23-20-16-19(22(27)26-14-8-3-4-9-15-26)24-21(25-20)18-10-6-5-7-11-18/h5-7,10-11,16-17H,3-4,8-9,12-15H2,1-2H3,(H,23,24,25).
What are the key properties of azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112854359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).