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

C21H28N4O2 — CID 112853312

IUPACazepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCOCCCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H28N4O2/c1-27-15-9-12-22-19-16-18(21(26)25-13-7-2-3-8-14-25)23-20(24-19)17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23,24)
InChIKeyYRESBZDURQARRH-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.61
Rot. Bonds7

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

azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone (PubChem CID 112853312) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
PubChem CID112853312
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameazepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCOCCCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H28N4O2/c1-27-15-9-12-22-19-16-18(21(26)25-13-7-2-3-8-14-25)23-20(24-19)17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23,24)
InChIKeyYRESBZDURQARRH-UHFFFAOYSA-N
XLogP3.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112854359
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304
[6-(3-methoxypropylamino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341012
morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
N-butyl-6-(3-methoxypropylamino)-N-methyl-2-phenylpyrimidine-4-carboxamide
CID 112853309
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112853813
[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
N-tert-butyl-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853130
6-(3-methoxypropylamino)-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 112853302

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone (CID 112853312) is azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone is COCCCNc1cc(C(=O)N2CCCCCC2)nc(-c2ccccc2)n1.
What is the InChIKey of azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone?
The InChIKey is YRESBZDURQARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-15-9-12-22-19-16-18(21(26)25-13-7-2-3-8-14-25)23-20(24-19)17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23,24).
What are the key properties of azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112853312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).