4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine

C12H10F2N4O2 — CID 80768905

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H10F2N4O2/c1-6-5-16-11(15)18-10(6)17-7-2-3-8-9(4-7)20-12(13,14)19-8/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyFQENGEZBSITFDM-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.43
Rot. Bonds2

About 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 80768905) has the molecular formula C12H10F2N4O2 and a molecular weight of 280.23 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID80768905
Molecular FormulaC12H10F2N4O2
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H10F2N4O2/c1-6-5-16-11(15)18-10(6)17-7-2-3-8-9(4-7)20-12(13,14)19-8/h2-5H,1H3,(H3,15,16,17,18)
InChIKeyFQENGEZBSITFDM-UHFFFAOYSA-N
XLogP2.43
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
CID 104506322
2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 159014037
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
CID 60922507
4-N-(3-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80851369
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 80840874
4-N-(3-bromo-4-iodophenyl)-5-methylpyrimidine-2,4-diamine
CID 114262803
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 43245747
4-N-(3,4-diethoxyphenyl)-5-methylpyrimidine-2,4-diamine
CID 80769404
4-N-[4-(diethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 80828929
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-2,5-diamine
CID 43261454

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 80768905) is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is FQENGEZBSITFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O2/c1-6-5-16-11(15)18-10(6)17-7-2-3-8-9(4-7)20-12(13,14)19-8/h2-5H,1H3,(H3,15,16,17,18).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 280.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80768905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).