2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H22N4 — CID 79940082

IUPAC2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nccc(CN2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H22N4/c1-12-15-6-5-13(16-12)10-17-7-3-9-18-8-2-4-14(18)11-17/h5-6,14H,2-4,7-11H2,1H3
InChIKeyCGRWQHNICXPYCX-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.46
Rot. Bonds2

About 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79940082) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79940082
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1nccc(CN2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H22N4/c1-12-15-6-5-13(16-12)10-17-7-3-9-18-8-2-4-14(18)11-17/h5-6,14H,2-4,7-11H2,1H3
InChIKeyCGRWQHNICXPYCX-UHFFFAOYSA-N
XLogP1.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine 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

4-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-2-methylpyrimidine
CID 126892666
2-methyl-4-[[3-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]pyrimidine
CID 110096341
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
2-[(2-methoxy-4-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939483
2-methyl-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 74234895
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N-ethylpyridin-2-amine
CID 63151728
[1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 115527317
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
2-[(2-methoxy-4-pyridinyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926333
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 80663533

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79940082) is 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1nccc(CN2CCCN3CCCC3C2)n1.
What is the InChIKey of 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is CGRWQHNICXPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-12-15-6-5-13(16-12)10-17-7-3-9-18-8-2-4-14(18)11-17/h5-6,14H,2-4,7-11H2,1H3.
What are the key properties of 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 246.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79940082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).