1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone

C20H26N4O — CID 135113871

IUPAC1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N(C)Cc2ccccc2CN2CCCC2)nc1C
InChIInChI=1S/C20H26N4O/c1-15-19(16(2)25)12-21-20(22-15)23(3)13-17-8-4-5-9-18(17)14-24-10-6-7-11-24/h4-5,8-9,12H,6-7,10-11,13-14H2,1-3H3
InChIKeyAFXJXWKRGAUVBF-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone (PubChem CID 135113871) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone
PubChem CID135113871
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N(C)Cc2ccccc2CN2CCCC2)nc1C
InChIInChI=1S/C20H26N4O/c1-15-19(16(2)25)12-21-20(22-15)23(3)13-17-8-4-5-9-18(17)14-24-10-6-7-11-24/h4-5,8-9,12H,6-7,10-11,13-14H2,1-3H3
InChIKeyAFXJXWKRGAUVBF-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

1-[2-[(4,6-dimethyl-2-pyridinyl)methyl-methylamino]-4-methylpyrimidin-5-yl]ethanone
CID 72837859
6-(aminomethyl)-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine
CID 56719856
N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 77078750
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
[4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]pyrimidin-5-yl]methanol
CID 83184450
1-[4-methyl-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-5-yl]ethanone
CID 135117082
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid
CID 170999932
2-methyl-3-(pyrrolidin-1-ylmethyl)pyridine
CID 130158747
N,1-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydropyrrolo[2,3-b]pyridine-6-carboxamide
CID 166621002
1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]methanamine
CID 77090196

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone (CID 135113871) is 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N(C)Cc2ccccc2CN2CCCC2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is AFXJXWKRGAUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-19(16(2)25)12-21-20(22-15)23(3)13-17-8-4-5-9-18(17)14-24-10-6-7-11-24/h4-5,8-9,12H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 338.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 135113871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).