1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol

C16H20N4O — CID 72907511

IUPAC1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
SMILESOC1CN(Cc2ccccc2)CCN(c2ncccn2)C1
InChIInChI=1S/C16H20N4O/c21-15-12-19(11-14-5-2-1-3-6-14)9-10-20(13-15)16-17-7-4-8-18-16/h1-8,15,21H,9-13H2
InChIKeyJQDGJOYSSUPDEI-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.16
Rot. Bonds3

About 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol

1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol (PubChem CID 72907511) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
PubChem CID72907511
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
SMILESOC1CN(Cc2ccccc2)CCN(c2ncccn2)C1
InChIInChI=1S/C16H20N4O/c21-15-12-19(11-14-5-2-1-3-6-14)9-10-20(13-15)16-17-7-4-8-18-16/h1-8,15,21H,9-13H2
InChIKeyJQDGJOYSSUPDEI-UHFFFAOYSA-N
XLogP1.16
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
CID 100599650
1-pyrimidin-2-ylazetidin-3-ol;hydrochloride
CID 155858524
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
(3R)-1-benzylazepan-3-ol
CID 124585423
1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
(6R)-1-[(1-benzylimidazol-2-yl)methyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
CID 100599963

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol?
The IUPAC name of 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol (CID 72907511) is 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol.
What is the SMILES notation for 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol?
The canonical SMILES for 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol is OC1CN(Cc2ccccc2)CCN(c2ncccn2)C1.
What is the InChIKey of 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol?
The InChIKey is JQDGJOYSSUPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-15-12-19(11-14-5-2-1-3-6-14)9-10-20(13-15)16-17-7-4-8-18-16/h1-8,15,21H,9-13H2.
What are the key properties of 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol?
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol has a molecular weight of 284.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol is sourced from PubChem (CID 72907511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).