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

C12H19FN4O — CID 80846148

IUPAC5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C12H19FN4O/c1-14-12-15-7-10(13)11(16-12)17(2)8-9-3-5-18-6-4-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyBODOWSWIXOBPDJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.52
Rot. Bonds4

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

5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80846148) has the molecular formula C12H19FN4O and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80846148
Molecular FormulaC12H19FN4O
Molecular Weight254.31 g/mol
Exact Mass254.15
IUPAC Name5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(N(C)CC2CCOCC2)n1
InChIInChI=1S/C12H19FN4O/c1-14-12-15-7-10(13)11(16-12)17(2)8-9-3-5-18-6-4-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyBODOWSWIXOBPDJ-UHFFFAOYSA-N
XLogP1.52
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 80846148) is 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is CNc1ncc(F)c(N(C)CC2CCOCC2)n1.
What is the InChIKey of 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is BODOWSWIXOBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O/c1-14-12-15-7-10(13)11(16-12)17(2)8-9-3-5-18-6-4-9/h7,9H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 254.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N,4-N-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80846148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).