5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

C13H21FN4O — CID 80813890

IUPAC5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCC2CCCOC2)n1
InChIInChI=1S/C13H21FN4O/c1-2-5-15-13-17-8-11(14)12(18-13)16-7-10-4-3-6-19-9-10/h8,10H,2-7,9H2,1H3,(H2,15,16,17,18)
InChIKeyCGIRITSFSHILCE-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.28
Rot. Bonds6

About 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80813890) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID80813890
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCC2CCCOC2)n1
InChIInChI=1S/C13H21FN4O/c1-2-5-15-13-17-8-11(14)12(18-13)16-7-10-4-3-6-19-9-10/h8,10H,2-7,9H2,1H3,(H2,15,16,17,18)
InChIKeyCGIRITSFSHILCE-UHFFFAOYSA-N
XLogP2.28
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.28
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-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 80813890) is 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCC2CCCOC2)n1.
What is the InChIKey of 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is CGIRITSFSHILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-2-5-15-13-17-8-11(14)12(18-13)16-7-10-4-3-6-19-9-10/h8,10H,2-7,9H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-fluoro-4-N-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 268.34 g/mol, XLogP of 2.28, 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-(oxan-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80813890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).