1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane

C21H25N7 — CID 133294829

IUPAC1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane
SMILESCCc1cc(N2CCCN(c3ccc(C)nn3)CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C21H25N7/c1-3-17-15-20(24-21(23-17)18-7-4-5-10-22-18)28-12-6-11-27(13-14-28)19-9-8-16(2)25-26-19/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyHJPDBOKJEYDOKS-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.92
Rot. Bonds4

About 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane

1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane (PubChem CID 133294829) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane
PubChem CID133294829
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane
SMILESCCc1cc(N2CCCN(c3ccc(C)nn3)CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C21H25N7/c1-3-17-15-20(24-21(23-17)18-7-4-5-10-22-18)28-12-6-11-27(13-14-28)19-9-8-16(2)25-26-19/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyHJPDBOKJEYDOKS-UHFFFAOYSA-N
XLogP2.92
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane 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

2-[4-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 133291472
4-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 133294367
4-ethyl-6-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-2-ylpyrimidine
CID 133295051
2-[4-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 133294868
1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-3-methylsulfanylazepane
CID 133394955
4-ethyl-6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylpyrimidine
CID 133348256
4-ethyl-2-pyridin-2-yl-6-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyrimidine
CID 95300952
[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 133290790
4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane
CID 166200680
8-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298055
2-[[4-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 133294894
3-[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]oxybenzonitrile
CID 133294715

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The IUPAC name of 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane (CID 133294829) is 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane is CCc1cc(N2CCCN(c3ccc(C)nn3)CC2)nc(-c2ccccn2)n1.
What is the InChIKey of 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
The InChIKey is HJPDBOKJEYDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-3-17-15-20(24-21(23-17)18-7-4-5-10-22-18)28-12-6-11-27(13-14-28)19-9-8-16(2)25-26-19/h4-5,7-10,15H,3,6,11-14H2,1-2H3.
What are the key properties of 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane?
1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane has a molecular weight of 375.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)-4-(6-methylpyridazin-3-yl)-1,4-diazepane is sourced from PubChem (CID 133294829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).