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

C10H16FN5 — CID 80789447

IUPAC5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCC(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C10H16FN5/c1-16-3-2-7(6-16)4-13-9-8(11)5-14-10(12)15-9/h5,7H,2-4,6H2,1H3,(H3,12,13,14,15)
InChIKeyJSSGYIAUOGPROH-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.56
Rot. Bonds3

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

5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 80789447) has the molecular formula C10H16FN5 and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID80789447
Molecular FormulaC10H16FN5
Molecular Weight225.27 g/mol
Exact Mass225.14
IUPAC Name5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCN1CCC(CNc2nc(N)ncc2F)C1
InChIInChI=1S/C10H16FN5/c1-16-3-2-7(6-16)4-13-9-8(11)5-14-10(12)15-9/h5,7H,2-4,6H2,1H3,(H3,12,13,14,15)
InChIKeyJSSGYIAUOGPROH-UHFFFAOYSA-N
XLogP0.56
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine (CID 80789447) is 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine is CN1CCC(CNc2nc(N)ncc2F)C1.
What is the InChIKey of 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is JSSGYIAUOGPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN5/c1-16-3-2-7(6-16)4-13-9-8(11)5-14-10(12)15-9/h5,7H,2-4,6H2,1H3,(H3,12,13,14,15).
What are the key properties of 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 225.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80789447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).