cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone

C17H27N5O — CID 134710071

IUPACcyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(N2CCCN(C(=O)C3CCC3)CC2)nc1N(C)C
InChIInChI=1S/C17H27N5O/c1-13-12-18-17(19-15(13)20(2)3)22-9-5-8-21(10-11-22)16(23)14-6-4-7-14/h12,14H,4-11H2,1-3H3
InChIKeyXQFIZPQFDKVQCS-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.69
Rot. Bonds3

About cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 134710071) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
PubChem CID134710071
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Namecyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(N2CCCN(C(=O)C3CCC3)CC2)nc1N(C)C
InChIInChI=1S/C17H27N5O/c1-13-12-18-17(19-15(13)20(2)3)22-9-5-8-21(10-11-22)16(23)14-6-4-7-14/h12,14H,4-11H2,1-3H3
InChIKeyXQFIZPQFDKVQCS-UHFFFAOYSA-N
XLogP1.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 50973767
cyclopropyl-[4-[4-(2-fluorophenyl)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone
CID 155944743
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
1-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 50980260
(4R)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204991
2-cyclopentyl-N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]acetamide
CID 122319908
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426
2-cyclopentyl-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]acetamide
CID 122320170
cyclopropyl-[4-(5-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165434688
cyclobutyl-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 166603282
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone (CID 134710071) is cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is Cc1cnc(N2CCCN(C(=O)C3CCC3)CC2)nc1N(C)C.
What is the InChIKey of cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XQFIZPQFDKVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-13-12-18-17(19-15(13)20(2)3)22-9-5-8-21(10-11-22)16(23)14-6-4-7-14/h12,14H,4-11H2,1-3H3.
What are the key properties of cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 317.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).