4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C24H26N6O — CID 137267926

IUPAC4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(N3CCCN(Cc4ccc(C#N)cc4)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C24H26N6O/c1-17-18(2)27-23(28-24(17)31)21-8-9-22(26-15-21)30-11-3-10-29(12-13-30)16-20-6-4-19(14-25)5-7-20/h4-9,15H,3,10-13,16H2,1-2H3,(H,27,28,31)
InChIKeyAQFQMDAEYSFIST-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.03
Rot. Bonds4

About 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 137267926) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID137267926
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1nc(-c2ccc(N3CCCN(Cc4ccc(C#N)cc4)CC3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C24H26N6O/c1-17-18(2)27-23(28-24(17)31)21-8-9-22(26-15-21)30-11-3-10-29(12-13-30)16-20-6-4-19(14-25)5-7-20/h4-9,15H,3,10-13,16H2,1-2H3,(H,27,28,31)
InChIKeyAQFQMDAEYSFIST-UHFFFAOYSA-N
XLogP3.03
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-dimethyl-2-[6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137273768
2-[6-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137263133
7-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 137267910
2-methylpropyl 4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 137257691
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
6-[4-[(2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995309
6-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856773
4-ethyl-2-[6-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137251064
ethyl 6-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775271
2-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137262921
1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 137275001
4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
CID 137257490

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 137267926) is 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1nc(-c2ccc(N3CCCN(Cc4ccc(C#N)cc4)CC3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is AQFQMDAEYSFIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-18(2)27-23(28-24(17)31)21-8-9-22(26-15-21)30-11-3-10-29(12-13-30)16-20-6-4-19(14-25)5-7-20/h4-9,15H,3,10-13,16H2,1-2H3,(H,27,28,31).
What are the key properties of 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137267926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).