N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

C35H42N4O2 — CID 21076869

IUPACN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3ccc(C)c(C)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C35H42N4O2/c1-23(2)32(38(20-10-19-36)34(40)29-16-13-24(3)14-17-29)33-37-27(6)31(30-18-15-25(4)26(5)21-30)35(41)39(33)22-28-11-8-7-9-12-28/h7-9,11-18,21,23,32H,10,19-20,22,36H2,1-6H3
InChIKeyMJFFGEAYKKDTJJ-UHFFFAOYSA-N
MW550.75 g/mol
LogP6.38
Rot. Bonds10

About N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 21076869) has the molecular formula C35H42N4O2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID21076869
Molecular FormulaC35H42N4O2
Molecular Weight550.75 g/mol
Exact Mass550.33
IUPAC NameN-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3ccc(C)c(C)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C35H42N4O2/c1-23(2)32(38(20-10-19-36)34(40)29-16-13-24(3)14-17-29)33-37-27(6)31(30-18-15-25(4)26(5)21-30)35(41)39(33)22-28-11-8-7-9-12-28/h7-9,11-18,21,23,32H,10,19-20,22,36H2,1-6H3
InChIKeyMJFFGEAYKKDTJJ-UHFFFAOYSA-N
XLogP6.38
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 69018768
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[1-[1-benzyl-4-methyl-5-(morpholine-4-carbonyl)-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 10347763
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 157280500
N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 73031789
N-(3-aminopropyl)-N-[(1S)-1-(3-benzyl-8-chloro-4-oxopyrazolo[1,5-a][1,3,5]triazin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 42639261
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide
CID 11548661
N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-bromobenzamide;tetrahydrochloride
CID 54757526
N-(3-aminopropyl)-N-[(1R)-1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-4-methylbenzamide
CID 68823248

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide (CID 21076869) is N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(c2nc(C)c(-c3ccc(C)c(C)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is MJFFGEAYKKDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2/c1-23(2)32(38(20-10-19-36)34(40)29-16-13-24(3)14-17-29)33-37-27(6)31(30-18-15-25(4)26(5)21-30)35(41)39(33)22-28-11-8-7-9-12-28/h7-9,11-18,21,23,32H,10,19-20,22,36H2,1-6H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 550.75 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-[1-benzyl-5-(3,4-dimethylphenyl)-4-methyl-6-oxopyrimidin-2-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 21076869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).