1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

C21H29N5 — CID 156608186

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESc1ccc(CN2CCCC2CN2CCCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-19(8-3-1)17-26-13-4-9-20(26)18-24-12-6-14-25(16-15-24)21-22-10-5-11-23-21/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2
InChIKeyQJNTZRQJKDPYEU-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.65
Rot. Bonds5

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 156608186) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID156608186
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESc1ccc(CN2CCCC2CN2CCCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-19(8-3-1)17-26-13-4-9-20(26)18-24-12-6-14-25(16-15-24)21-22-10-5-11-23-21/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2
InChIKeyQJNTZRQJKDPYEU-UHFFFAOYSA-N
XLogP2.65
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-2-(piperidin-1-ylmethyl)piperidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 51590087
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
(2R)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99932857
1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77087702
4-[[1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperidin-2-yl]methyl]morpholine
CID 46967160
1-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 141327365
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
5-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 95219231
2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
N-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylpropan-2-amine
CID 62580013

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (CID 156608186) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is c1ccc(CN2CCCC2CN2CCCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is QJNTZRQJKDPYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-2-7-19(8-3-1)17-26-13-4-9-20(26)18-24-12-6-14-25(16-15-24)21-22-10-5-11-23-21/h1-3,5,7-8,10-11,20H,4,6,9,12-18H2.
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 351.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 156608186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).