2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine

C9H14F2N4O — CID 114384334

IUPAC2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine
SMILESCOc1ncnc(NCC(F)(F)CN)c1C
InChIInChI=1S/C9H14F2N4O/c1-6-7(13-4-9(10,11)3-12)14-5-15-8(6)16-2/h5H,3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyCOXKFPKERNLFGO-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.80
Rot. Bonds5

About 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine

2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine (PubChem CID 114384334) has the molecular formula C9H14F2N4O and a molecular weight of 232.23 g/mol. Its IUPAC name is 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine
PubChem CID114384334
Molecular FormulaC9H14F2N4O
Molecular Weight232.23 g/mol
Exact Mass232.11
IUPAC Name2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine
SMILESCOc1ncnc(NCC(F)(F)CN)c1C
InChIInChI=1S/C9H14F2N4O/c1-6-7(13-4-9(10,11)3-12)14-5-15-8(6)16-2/h5H,3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyCOXKFPKERNLFGO-UHFFFAOYSA-N
XLogP0.80
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine (CID 114384334) is 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine is COc1ncnc(NCC(F)(F)CN)c1C.
What is the InChIKey of 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is COXKFPKERNLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O/c1-6-7(13-4-9(10,11)3-12)14-5-15-8(6)16-2/h5H,3-4,12H2,1-2H3,(H,13,14,15).
What are the key properties of 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine?
2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 232.23 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-(6-methoxy-5-methylpyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 114384334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).