[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone

C22H23N5O — CID 119066976

IUPAC[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ncccn2)cc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H23N5O/c28-22(19-8-6-18(7-9-19)21-24-11-3-12-25-21)27-14-4-13-26(15-16-27)17-20-5-1-2-10-23-20/h1-3,5-12H,4,13-17H2
InChIKeyXSVOAVREYBPEHT-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.89
Rot. Bonds4

About [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone (PubChem CID 119066976) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
PubChem CID119066976
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ncccn2)cc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C22H23N5O/c28-22(19-8-6-18(7-9-19)21-24-11-3-12-25-21)27-14-4-13-26(15-16-27)17-20-5-1-2-10-23-20/h1-3,5-12H,4,13-17H2
InChIKeyXSVOAVREYBPEHT-UHFFFAOYSA-N
XLogP2.89
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
[4-(difluoromethylsulfonyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 34477179
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 43048457
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 77092953
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
morpholin-4-yl-[6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]methanone
CID 135111291
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
CID 3808346

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone (CID 119066976) is [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone is O=C(c1ccc(-c2ncccn2)cc1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone?
The InChIKey is XSVOAVREYBPEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c28-22(19-8-6-18(7-9-19)21-24-11-3-12-25-21)27-14-4-13-26(15-16-27)17-20-5-1-2-10-23-20/h1-3,5-12H,4,13-17H2.
What are the key properties of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone?
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone has a molecular weight of 373.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 119066976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).