2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

C13H21FN4O — CID 80846229

IUPAC2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C13H21FN4O/c1-3-15-13-16-8-11(14)12(17-13)18(2)9-10-4-6-19-7-5-10/h8,10H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyQXSUEHOMHURIEP-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.91
Rot. Bonds5

About 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80846229) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80846229
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C13H21FN4O/c1-3-15-13-16-8-11(14)12(17-13)18(2)9-10-4-6-19-7-5-10/h8,10H,3-7,9H2,1-2H3,(H,15,16,17)
InChIKeyQXSUEHOMHURIEP-UHFFFAOYSA-N
XLogP1.91
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 80846229) is 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(N(C)CC2CCOCC2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is QXSUEHOMHURIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-3-15-13-16-8-11(14)12(17-13)18(2)9-10-4-6-19-7-5-10/h8,10H,3-7,9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 268.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80846229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).