N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

C22H30N4O2 — CID 134799012

IUPACN-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H30N4O2/c1-17(2)28-12-4-10-25-22(27)21-5-3-11-26(21)15-18-6-8-19(9-7-18)20-13-23-16-24-14-20/h6-9,13-14,16-17,21H,3-5,10-12,15H2,1-2H3,(H,25,27)
InChIKeyUJGPFMKJMRRGBH-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.04
Rot. Bonds9

About N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide

N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 134799012) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID134799012
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCCN1Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C22H30N4O2/c1-17(2)28-12-4-10-25-22(27)21-5-3-11-26(21)15-18-6-8-19(9-7-18)20-13-23-16-24-14-20/h6-9,13-14,16-17,21H,3-5,10-12,15H2,1-2H3,(H,25,27)
InChIKeyUJGPFMKJMRRGBH-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
N-methyl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799284
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801397
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
1-[(4-bromophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 43924509
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 134800141
N-(2,2-difluoroethyl)-1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134797773
1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 3787269
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 125118795
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 93492205
N-[3-(4-fluorophenoxy)propyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110627319

Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 134799012) is N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)OCCCNC(=O)C1CCCN1Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UJGPFMKJMRRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(2)28-12-4-10-25-22(27)21-5-3-11-26(21)15-18-6-8-19(9-7-18)20-13-23-16-24-14-20/h6-9,13-14,16-17,21H,3-5,10-12,15H2,1-2H3,(H,25,27).
What are the key properties of N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide?
N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134799012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).