4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine

C19H18N4O2 — CID 112889574

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-2-4-14(5-3-1)11-22-19-20-9-8-18(23-19)21-12-15-6-7-16-17(10-15)25-13-24-16/h1-10H,11-13H2,(H2,20,21,22,23)
InChIKeyJSULQHORPHIRTG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.43
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine (PubChem CID 112889574) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
PubChem CID112889574
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-2-4-14(5-3-1)11-22-19-20-9-8-18(23-19)21-12-15-6-7-16-17(10-15)25-13-24-16/h1-10H,11-13H2,(H2,20,21,22,23)
InChIKeyJSULQHORPHIRTG-UHFFFAOYSA-N
XLogP3.43
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889857
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
ethyl 2-[[4-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112892762
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine (CID 112889574) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine is c1ccc(CNc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine?
The InChIKey is JSULQHORPHIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-4-14(5-3-1)11-22-19-20-9-8-18(23-19)21-12-15-6-7-16-17(10-15)25-13-24-16/h1-10H,11-13H2,(H2,20,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine has a molecular weight of 334.38 g/mol, XLogP of 3.43, 6 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-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine is sourced from PubChem (CID 112889574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).