2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H21ClN4 — CID 80663533

IUPAC2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(Cl)nc(CN2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21ClN4/c1-11-8-13(15)17-14(16-11)10-18-5-3-7-19-6-2-4-12(19)9-18/h8,12H,2-7,9-10H2,1H3
InChIKeyQJRUIUVGVBQHOG-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.11
Rot. Bonds2

About 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 80663533) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID80663533
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(Cl)nc(CN2CCCN3CCCC3C2)n1
InChIInChI=1S/C14H21ClN4/c1-11-8-13(15)17-14(16-11)10-18-5-3-7-19-6-2-4-12(19)9-18/h8,12H,2-7,9-10H2,1H3
InChIKeyQJRUIUVGVBQHOG-UHFFFAOYSA-N
XLogP2.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

6-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199970
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-3-ethylpiperidin-4-amine
CID 81460276
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-2-methylmorpholine
CID 80663756
4-chloro-2-[(3-ethylazetidin-1-yl)methyl]-6-methylpyrimidine
CID 164662191
4-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]-6-methylpyrimidine
CID 80664820
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]-6-methylpyrimidine
CID 80663694
4-chloro-2-[(2-cyclopentylpyrrolidin-1-yl)methyl]-6-methylpyrimidine
CID 80663771
2-[(2-methylpyrimidin-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79940082
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
4-chloro-2-[(3,3-dimethylazetidin-1-yl)methyl]-6-methylpyrimidine
CID 131086620
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 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) is 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(Cl)nc(CN2CCCN3CCCC3C2)n1.
What is the InChIKey of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QJRUIUVGVBQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-11-8-13(15)17-14(16-11)10-18-5-3-7-19-6-2-4-12(19)9-18/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 280.80 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 80663533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).