2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine

C19H18N4O4 — CID 112905279

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H18N4O4/c1-24-13-4-6-15(25-2)14(10-13)22-18-7-8-20-19(23-18)21-12-3-5-16-17(9-12)27-11-26-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyNXSDHGFKQPSELG-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.71
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112905279) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112905279
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C19H18N4O4/c1-24-13-4-6-15(25-2)14(10-13)22-18-7-8-20-19(23-18)21-12-3-5-16-17(9-12)27-11-26-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyNXSDHGFKQPSELG-UHFFFAOYSA-N
XLogP3.71
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967950
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895552
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
S-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-1,3-benzodioxol-4-yl]thiohydroxylamine
CID 143015859
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
methyl 3-[[4-(2,5-dimethoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905274
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931170

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine (CID 112905279) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(OC)c(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is NXSDHGFKQPSELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-24-13-4-6-15(25-2)14(10-13)22-18-7-8-20-19(23-18)21-12-3-5-16-17(9-12)27-11-26-16/h3-10H,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 366.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112905279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).