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

C12H19FN4O — CID 80813811

IUPAC2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCOC2)n1
InChIInChI=1S/C12H19FN4O/c1-2-14-12-16-7-10(13)11(17-12)15-6-9-4-3-5-18-8-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyHBXSEWIJKLCGHK-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.89
Rot. Bonds5

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

2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80813811) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80813811
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCC2CCCOC2)n1
InChIInChI=1S/C12H19FN4O/c1-2-14-12-16-7-10(13)11(17-12)15-6-9-4-3-5-18-8-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17)
InChIKeyHBXSEWIJKLCGHK-UHFFFAOYSA-N
XLogP1.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine (CID 80813811) is 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(F)c(NCC2CCCOC2)n1.
What is the InChIKey of 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is HBXSEWIJKLCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-2-14-12-16-7-10(13)11(17-12)15-6-9-4-3-5-18-8-9/h7,9H,2-6,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 254.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5-fluoro-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80813811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).