N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide

C18H20ClN5O2 — CID 140695741

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1ncccn1
InChIInChI=1S/C18H20ClN5O2/c19-14-5-4-12(10-20)13(9-14)11-23-17(25)15-3-1-8-24(15)18(26)16-21-6-2-7-22-16/h2,4-7,9,15H,1,3,8,10-11,20H2,(H,23,25)
InChIKeyIQLQLVPQVLQECO-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.51
Rot. Bonds5

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 140695741) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID140695741
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1ncccn1
InChIInChI=1S/C18H20ClN5O2/c19-14-5-4-12(10-20)13(9-14)11-23-17(25)15-3-1-8-24(15)18(26)16-21-6-2-7-22-16/h2,4-7,9,15H,1,3,8,10-11,20H2,(H,23,25)
InChIKeyIQLQLVPQVLQECO-UHFFFAOYSA-N
XLogP1.51
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482702
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118482786
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118491008
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[3-(pyridin-4-ylmethyl)-1,2-dihydropyrrole-3-carbonyl]pyrrolidine-2-carboxamide
CID 118482720

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 140695741) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)c1ncccn1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is IQLQLVPQVLQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c19-14-5-4-12(10-20)13(9-14)11-23-17(25)15-3-1-8-24(15)18(26)16-21-6-2-7-22-16/h2,4-7,9,15H,1,3,8,10-11,20H2,(H,23,25).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 140695741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).