6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine

C15H14N6O3 — CID 22540413

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
SMILESCc1cc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2N)no1
InChIInChI=1S/C15H14N6O3/c1-8-4-12(21-24-8)20-15-13(16)14(17-6-18-15)19-9-2-3-10-11(5-9)23-7-22-10/h2-6H,7,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyDRABWELUGFKJAR-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.57
Rot. Bonds4

About 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine

6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine (PubChem CID 22540413) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
PubChem CID22540413
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
SMILESCc1cc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2N)no1
InChIInChI=1S/C15H14N6O3/c1-8-4-12(21-24-8)20-15-13(16)14(17-6-18-15)19-9-2-3-10-11(5-9)23-7-22-10/h2-6H,7,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyDRABWELUGFKJAR-UHFFFAOYSA-N
XLogP2.57
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(4-fluorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540535
6-N-(3,5-dimethylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540408
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 22540440
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
CID 22542193
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 22542049
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine (CID 22540413) is 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine is Cc1cc(Nc2ncnc(Nc3ccc4c(c3)OCO4)c2N)no1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine?
The InChIKey is DRABWELUGFKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-8-4-12(21-24-8)20-15-13(16)14(17-6-18-15)19-9-2-3-10-11(5-9)23-7-22-10/h2-6H,7,16H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine has a molecular weight of 326.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).