N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine

C12H17Cl3N4 — CID 558432

IUPACN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine
SMILESCN1CCCC1CCNc1nccc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H17Cl3N4/c1-19-8-2-3-9(19)4-6-16-11-17-7-5-10(18-11)12(13,14)15/h5,7,9H,2-4,6,8H2,1H3,(H,16,17,18)
InChIKeyZENIQKOCENERDM-UHFFFAOYSA-N
MW323.66 g/mol
LogP3.20
Rot. Bonds4

About N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine (PubChem CID 558432) has the molecular formula C12H17Cl3N4 and a molecular weight of 323.66 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine
PubChem CID558432
Molecular FormulaC12H17Cl3N4
Molecular Weight323.66 g/mol
Exact Mass322.05
IUPAC NameN-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine
SMILESCN1CCCC1CCNc1nccc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C12H17Cl3N4/c1-19-8-2-3-9(19)4-6-16-11-17-7-5-10(18-11)12(13,14)15/h5,7,9H,2-4,6,8H2,1H3,(H,16,17,18)
InChIKeyZENIQKOCENERDM-UHFFFAOYSA-N
XLogP3.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
CID 558705
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridin-2-amine
CID 141285669
4-[1-(4-fluorophenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
CID 46994573
4-[1-(4-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
CID 46982218
4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261301
2-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-2,4-diamine
CID 106028625
4-chloro-N-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 62413919
2-[(1-methylpyrrolidin-2-yl)methylamino]pyrimidine-4-carbonitrile
CID 106024746
5-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
CID 170925600
4-methyl-N-[2-(1-methylpiperazin-2-yl)ethyl]pyrimidin-2-amine
CID 117044303

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine (CID 558432) is N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine is CN1CCCC1CCNc1nccc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine?
The InChIKey is ZENIQKOCENERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3N4/c1-19-8-2-3-9(19)4-6-16-11-17-7-5-10(18-11)12(13,14)15/h5,7,9H,2-4,6,8H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine?
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine has a molecular weight of 323.66 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine is sourced from PubChem (CID 558432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).