phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C16H18N4O — CID 39998474

IUPACphenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O/c21-15(14-6-2-1-3-7-14)19-10-5-11-20(13-12-19)16-17-8-4-9-18-16/h1-4,6-9H,5,10-13H2
InChIKeyYXOPHLCPAZBWMT-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.83
Rot. Bonds2

About phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 39998474) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namephenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID39998474
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Namephenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4O/c21-15(14-6-2-1-3-7-14)19-10-5-11-20(13-12-19)16-17-8-4-9-18-16/h1-4,6-9H,5,10-13H2
InChIKeyYXOPHLCPAZBWMT-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
2-phenoxy-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 47072316
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
(4-pyridin-2-ylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51129599

Frequently Asked Questions

What is the IUPAC name of phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 39998474) is phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is O=C(c1ccccc1)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is YXOPHLCPAZBWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-15(14-6-2-1-3-7-14)19-10-5-11-20(13-12-19)16-17-8-4-9-18-16/h1-4,6-9H,5,10-13H2.
What are the key properties of phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 282.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 39998474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).