1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C17H27N5O2 — CID 70713868

IUPAC1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC(O)C1
InChIInChI=1S/C17H27N5O2/c1-13-10-16(19-17(18-13)20-6-4-3-5-7-20)22-9-8-21(14(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyMPVNZTMNTMNPFG-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.80
Rot. Bonds2

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

1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70713868) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID70713868
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC(O)C1
InChIInChI=1S/C17H27N5O2/c1-13-10-16(19-17(18-13)20-6-4-3-5-7-20)22-9-8-21(14(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3
InChIKeyMPVNZTMNTMNPFG-UHFFFAOYSA-N
XLogP0.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 70762536
1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
cyclopentyl-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50944669
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
2-ethyl-1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 70702951
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524
4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclohexan-1-one
CID 122333101
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 70713868) is 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(N3CCCCC3)n2)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MPVNZTMNTMNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13-10-16(19-17(18-13)20-6-4-3-5-7-20)22-9-8-21(14(2)23)11-15(24)12-22/h10,15,24H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70713868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).