4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine

C13H12F2N4O2 — CID 80769198

IUPAC4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C13H12F2N4O2/c1-2-16-11-6-12(18-7-17-11)19-8-3-4-9-10(5-8)21-13(14,15)20-9/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyLRPRVKVWYCWVQH-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.97
Rot. Bonds4

About 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine

4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine (PubChem CID 80769198) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine
PubChem CID80769198
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C13H12F2N4O2/c1-2-16-11-6-12(18-7-17-11)19-8-3-4-9-10(5-8)21-13(14,15)20-9/h3-7H,2H2,1H3,(H2,16,17,18,19)
InChIKeyLRPRVKVWYCWVQH-UHFFFAOYSA-N
XLogP2.97
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-N-ethylpyridine-2,6-diamine
CID 80769194
5-[[6-(ethylamino)pyrimidin-4-yl]amino]isoindole-1,3-dione
CID 80757984
6-N-ethyl-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 115265643
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
6-N-ethyl-4-N-quinolin-6-ylpyrimidine-4,6-diamine
CID 80832323
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4-diethyl-5H-1,3-thiazol-2-amine
CID 62524659
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439849
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol
CID 51037755
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine (CID 80769198) is 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine is CCNc1cc(Nc2ccc3c(c2)OC(F)(F)O3)ncn1.
What is the InChIKey of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine?
The InChIKey is LRPRVKVWYCWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c1-2-16-11-6-12(18-7-17-11)19-8-3-4-9-10(5-8)21-13(14,15)20-9/h3-7H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine?
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-N-ethylpyrimidine-4,6-diamine has a molecular weight of 294.26 g/mol, XLogP of 2.97, 4 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)-6-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).