4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine

C11H18FN5 — CID 80789797

IUPAC4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C11H18FN5/c1-2-17-4-3-8(7-17)5-14-10-9(12)6-15-11(13)16-10/h6,8H,2-5,7H2,1H3,(H3,13,14,15,16)
InChIKeyXWCSEKXCEUATJX-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.95
Rot. Bonds4

About 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine

4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 80789797) has the molecular formula C11H18FN5 and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID80789797
Molecular FormulaC11H18FN5
Molecular Weight239.30 g/mol
Exact Mass239.15
IUPAC Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C11H18FN5/c1-2-17-4-3-8(7-17)5-14-10-9(12)6-15-11(13)16-10/h6,8H,2-5,7H2,1H3,(H3,13,14,15,16)
InChIKeyXWCSEKXCEUATJX-UHFFFAOYSA-N
XLogP0.95
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine (CID 80789797) is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine is CCN1CCC(CNc2nc(N)ncc2F)C1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is XWCSEKXCEUATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN5/c1-2-17-4-3-8(7-17)5-14-10-9(12)6-15-11(13)16-10/h6,8H,2-5,7H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine?
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 239.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80789797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).