1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

C17H27N5O2 — CID 70762536

IUPAC1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCCc1cc(N2CCN(C(C)=O)CC(O)C2)nc(N2CCCC2)n1
InChIInChI=1S/C17H27N5O2/c1-3-14-10-16(19-17(18-14)20-6-4-5-7-20)22-9-8-21(13(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyVJUOKFVFXBXEIN-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.67
Rot. Bonds3

About 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 70762536) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID70762536
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCCc1cc(N2CCN(C(C)=O)CC(O)C2)nc(N2CCCC2)n1
InChIInChI=1S/C17H27N5O2/c1-3-14-10-16(19-17(18-14)20-6-4-5-7-20)22-9-8-21(13(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyVJUOKFVFXBXEIN-UHFFFAOYSA-N
XLogP0.67
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 70713868
(2S,4R)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 122565251
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
CID 95200887
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
1-[4-(4-ethylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 138460359
(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 70768667
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 70762536) is 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is CCc1cc(N2CCN(C(C)=O)CC(O)C2)nc(N2CCCC2)n1.
What is the InChIKey of 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is VJUOKFVFXBXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-14-10-16(19-17(18-14)20-6-4-5-7-20)22-9-8-21(13(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70762536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).