[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone

C23H25N5O — CID 118174797

IUPAC[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
SMILESCc1cc(C)nc(N2CCCN(C(=O)c3cccnc3-c3ccccc3)CC2)n1
InChIInChI=1S/C23H25N5O/c1-17-16-18(2)26-23(25-17)28-13-7-12-27(14-15-28)22(29)20-10-6-11-24-21(20)19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15H2,1-2H3
InChIKeyXURNYABSRUOGIH-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.51
Rot. Bonds3

About [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone

[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone (PubChem CID 118174797) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
PubChem CID118174797
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
SMILESCc1cc(C)nc(N2CCCN(C(=O)c3cccnc3-c3ccccc3)CC2)n1
InChIInChI=1S/C23H25N5O/c1-17-16-18(2)26-23(25-17)28-13-7-12-27(14-15-28)22(29)20-10-6-11-24-21(20)19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15H2,1-2H3
InChIKeyXURNYABSRUOGIH-UHFFFAOYSA-N
XLogP3.51
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109332175
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331556
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618820
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
CID 99786904
[2-(4-methylsulfonylphenyl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 74242283
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171

Frequently Asked Questions

What is the IUPAC name of [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The IUPAC name of [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone (CID 118174797) is [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone is Cc1cc(C)nc(N2CCCN(C(=O)c3cccnc3-c3ccccc3)CC2)n1.
What is the InChIKey of [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone?
The InChIKey is XURNYABSRUOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-16-18(2)26-23(25-17)28-13-7-12-27(14-15-28)22(29)20-10-6-11-24-21(20)19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15H2,1-2H3.
What are the key properties of [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone?
[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone has a molecular weight of 387.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone is sourced from PubChem (CID 118174797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).