N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine

C17H20Cl2N4 — CID 68963336

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESCCc1cnc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)nc1
InChIInChI=1S/C17H20Cl2N4/c1-2-12-8-21-17(22-9-12)23-6-5-15(11-23)20-10-13-3-4-14(18)7-16(13)19/h3-4,7-9,15,20H,2,5-6,10-11H2,1H3
InChIKeyKIWLUPALIXWRCQ-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.71
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine

N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine (PubChem CID 68963336) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
PubChem CID68963336
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
SMILESCCc1cnc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)nc1
InChIInChI=1S/C17H20Cl2N4/c1-2-12-8-21-17(22-9-12)23-6-5-15(11-23)20-10-13-3-4-14(18)7-16(13)19/h3-4,7-9,15,20H,2,5-6,10-11H2,1H3
InChIKeyKIWLUPALIXWRCQ-UHFFFAOYSA-N
XLogP3.71
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine (CID 68963336) is N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine is CCc1cnc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)nc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine?
The InChIKey is KIWLUPALIXWRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-2-12-8-21-17(22-9-12)23-6-5-15(11-23)20-10-13-3-4-14(18)7-16(13)19/h3-4,7-9,15,20H,2,5-6,10-11H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine?
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine has a molecular weight of 351.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 68963336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).