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

C13H14N4O2 — CID 80759767

IUPAC4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O2/c1-2-9-12(14)15-6-16-13(9)17-8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7H2,1H3,(H3,14,15,16,17)
InChIKeyKWHYEPKYTWCQAD-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.09
Rot. Bonds3

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

4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine (PubChem CID 80759767) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
PubChem CID80759767
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
SMILESCCc1c(N)ncnc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N4O2/c1-2-9-12(14)15-6-16-13(9)17-8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7H2,1H3,(H3,14,15,16,17)
InChIKeyKWHYEPKYTWCQAD-UHFFFAOYSA-N
XLogP2.09
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-(3,4-dichlorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80769140
4-N-[3-(dimethylamino)-4-methylphenyl]-5-ethylpyrimidine-4,6-diamine
CID 115379724
4-N-(4-bromo-3-fluorophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80843069
4-N-(4-bromophenyl)-5-ethylpyrimidine-4,6-diamine
CID 80760702
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
5-ethyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 80754890
4-N-(4-tert-butylphenyl)-5-ethylpyrimidine-4,6-diamine
CID 80762731
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
5-ethyl-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80768345

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine (CID 80759767) is 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine is CCc1c(N)ncnc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine?
The InChIKey is KWHYEPKYTWCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-9-12(14)15-6-16-13(9)17-8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine has a molecular weight of 258.28 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80759767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).