N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine

C15H16ClFN4 — CID 133438905

IUPACN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NC2CCN(c3ccc(F)c(Cl)c3)C2)nc1
InChIInChI=1S/C15H16ClFN4/c1-10-7-18-15(19-8-10)20-11-4-5-21(9-11)12-2-3-14(17)13(16)6-12/h2-3,6-8,11H,4-5,9H2,1H3,(H,18,19,20)
InChIKeyUIZJSVARGWKXMX-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.27
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine (PubChem CID 133438905) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine
PubChem CID133438905
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NC2CCN(c3ccc(F)c(Cl)c3)C2)nc1
InChIInChI=1S/C15H16ClFN4/c1-10-7-18-15(19-8-10)20-11-4-5-21(9-11)12-2-3-14(17)13(16)6-12/h2-3,6-8,11H,4-5,9H2,1H3,(H,18,19,20)
InChIKeyUIZJSVARGWKXMX-UHFFFAOYSA-N
XLogP3.27
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine (CID 133438905) is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine is Cc1cnc(NC2CCN(c3ccc(F)c(Cl)c3)C2)nc1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine?
The InChIKey is UIZJSVARGWKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-10-7-18-15(19-8-10)20-11-4-5-21(9-11)12-2-3-14(17)13(16)6-12/h2-3,6-8,11H,4-5,9H2,1H3,(H,18,19,20).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine?
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine has a molecular weight of 306.77 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 133438905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).