2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine

C12H14FN3O — CID 70990460

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCNc1nc(OCC2=CCCC=C2)ncc1F
InChIInChI=1S/C12H14FN3O/c1-14-11-10(13)7-15-12(16-11)17-8-9-5-3-2-4-6-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16)
InChIKeyFYMXIKMOHSPJHD-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.31
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine

2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 70990460) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID70990460
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCNc1nc(OCC2=CCCC=C2)ncc1F
InChIInChI=1S/C12H14FN3O/c1-14-11-10(13)7-15-12(16-11)17-8-9-5-3-2-4-6-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16)
InChIKeyFYMXIKMOHSPJHD-UHFFFAOYSA-N
XLogP2.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine (CID 70990460) is 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine is CNc1nc(OCC2=CCCC=C2)ncc1F.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is FYMXIKMOHSPJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-14-11-10(13)7-15-12(16-11)17-8-9-5-3-2-4-6-9/h3,5-7H,2,4,8H2,1H3,(H,14,15,16).
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine?
2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 235.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxy)-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 70990460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).