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

C12H20FN5 — CID 80789253

IUPAC4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(NC)ncc2F)C1
InChIInChI=1S/C12H20FN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyXKCHIZZGKHTHOB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.41
Rot. Bonds5

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

4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80789253) has the molecular formula C12H20FN5 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80789253
Molecular FormulaC12H20FN5
Molecular Weight253.32 g/mol
Exact Mass253.17
IUPAC Name4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCC(CNc2nc(NC)ncc2F)C1
InChIInChI=1S/C12H20FN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyXKCHIZZGKHTHOB-UHFFFAOYSA-N
XLogP1.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.41
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-fluoro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine (CID 80789253) is 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine is CCN1CCC(CNc2nc(NC)ncc2F)C1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is XKCHIZZGKHTHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN5/c1-3-18-5-4-9(8-18)6-15-11-10(13)7-16-12(14-2)17-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine?
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 253.32 g/mol, XLogP of 1.41, 5 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-fluoro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).