6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine

C19H19N5O3 — CID 22541790

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Nc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H19N5O3/c1-11-3-5-14(25-2)13(7-11)24-19-17(20)18(21-9-22-19)23-12-4-6-15-16(8-12)27-10-26-15/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyIIIHEUNKSZCKOC-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.59
Rot. Bonds5

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

6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22541790) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
PubChem CID22541790
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc(C)cc1Nc1ncnc(Nc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H19N5O3/c1-11-3-5-14(25-2)13(7-11)24-19-17(20)18(21-9-22-19)23-12-4-6-15-16(8-12)27-10-26-15/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24)
InChIKeyIIIHEUNKSZCKOC-UHFFFAOYSA-N
XLogP3.59
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
4-N-(2-methoxy-5-methylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541980
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
6-N-(2,3-dimethylphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541866
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
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

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine (CID 22541790) is 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine is COc1ccc(C)cc1Nc1ncnc(Nc2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is IIIHEUNKSZCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-11-3-5-14(25-2)13(7-11)24-19-17(20)18(21-9-22-19)23-12-4-6-15-16(8-12)27-10-26-15/h3-9H,10,20H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 365.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).