4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine

C20H20N4O2 — CID 112889857

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1CNc1nccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O2/c1-14-4-2-3-5-16(14)12-23-20-21-9-8-19(24-20)22-11-15-6-7-17-18(10-15)26-13-25-17/h2-10H,11-13H2,1H3,(H2,21,22,23,24)
InChIKeyWVJPPGJXWIQJCC-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.74
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112889857) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112889857
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1ccccc1CNc1nccc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O2/c1-14-4-2-3-5-16(14)12-23-20-21-9-8-19(24-20)22-11-15-6-7-17-18(10-15)26-13-25-17/h2-10H,11-13H2,1H3,(H2,21,22,23,24)
InChIKeyWVJPPGJXWIQJCC-UHFFFAOYSA-N
XLogP3.74
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
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-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
4-N-[(2-methylphenyl)methyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112889699
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887597
ethyl 2-[[4-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112892762
2-N-ethyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 80790438
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112892835
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine (CID 112889857) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine is Cc1ccccc1CNc1nccc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WVJPPGJXWIQJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-4-2-3-5-16(14)12-23-20-21-9-8-19(24-20)22-11-15-6-7-17-18(10-15)26-13-25-17/h2-10H,11-13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 348.41 g/mol, XLogP of 3.74, 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-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112889857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).