N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide

C22H31N5O — CID 121426964

IUPACN-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C22H31N5O/c1-5-26(15-14-25(4)22-23-17(2)16-18(3)24-22)21(28)19-10-6-7-11-20(19)27-12-8-9-13-27/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeyPPLHYKMQZGWEHE-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.29
Rot. Bonds7

About N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide

N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 121426964) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide
PubChem CID121426964
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C22H31N5O/c1-5-26(15-14-25(4)22-23-17(2)16-18(3)24-22)21(28)19-10-6-7-11-20(19)27-12-8-9-13-27/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3
InChIKeyPPLHYKMQZGWEHE-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3,4-dihydro-1H-benzo[b]azepine-2,5-dione
CID 11237664
2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
1-methyl-2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190744
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
Phenyl{4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-yl}methanone
CID 2811906
(4,6-Dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
CID 657790
N-(4-{[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}phenyl)-2-phenylacetamide
CID 18566671
N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
CID 22478790
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-fluorobenzamide
CID 23027830
2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005270
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3-methylbenzamide
CID 45485077
5-(2-Amino-pyrimidin-4-yl)-1-ethyl-2-phenyl-1H-pyrrole-3-carboxamide
CID 49787828

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide (CID 121426964) is N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide is CCN(CCN(C)c1nc(C)cc(C)n1)C(=O)c1ccccc1N1CCCC1.
What is the InChIKey of N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is PPLHYKMQZGWEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-26(15-14-25(4)22-23-17(2)16-18(3)24-22)21(28)19-10-6-7-11-20(19)27-12-8-9-13-27/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3.
What are the key properties of N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide?
N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 381.52 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]ethyl]-N-ethyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 121426964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).