2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine

C15H24ClFN4 — CID 126576616

IUPAC2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine
SMILESCCC1CCCN1C(C)(C)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C15H24ClFN4/c1-4-11-6-5-9-21(11)15(2,3)7-8-18-13-12(17)10-19-14(16)20-13/h10-11H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyIGRHBKQZSDBPCC-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.72
Rot. Bonds6

About 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine

2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine (PubChem CID 126576616) has the molecular formula C15H24ClFN4 and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine
PubChem CID126576616
Molecular FormulaC15H24ClFN4
Molecular Weight314.84 g/mol
Exact Mass314.17
IUPAC Name2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine
SMILESCCC1CCCN1C(C)(C)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C15H24ClFN4/c1-4-11-6-5-9-21(11)15(2,3)7-8-18-13-12(17)10-19-14(16)20-13/h10-11H,4-9H2,1-3H3,(H,18,19,20)
InChIKeyIGRHBKQZSDBPCC-UHFFFAOYSA-N
XLogP3.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine (CID 126576616) is 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine is CCC1CCCN1C(C)(C)CCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine?
The InChIKey is IGRHBKQZSDBPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClFN4/c1-4-11-6-5-9-21(11)15(2,3)7-8-18-13-12(17)10-19-14(16)20-13/h10-11H,4-9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine has a molecular weight of 314.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-ethylpyrrolidin-1-yl)-3-methylbutyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 126576616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).