5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

C12H19FN4O — CID 80771101

IUPAC5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCC2CCCO2)n1
InChIInChI=1S/C12H19FN4O/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-18-9/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyQIJRWLRQCIBQBF-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.03
Rot. Bonds6

About 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80771101) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80771101
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCC2CCCO2)n1
InChIInChI=1S/C12H19FN4O/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-18-9/h8-9H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyQIJRWLRQCIBQBF-UHFFFAOYSA-N
XLogP2.03
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.03
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-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80771101) is 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCC2CCCO2)n1.
What is the InChIKey of 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is QIJRWLRQCIBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-2-5-14-12-16-8-10(13)11(17-12)15-7-9-4-3-6-18-9/h8-9H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 254.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).