2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine

C19H18N4O2 — CID 112890926

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H18N4O2/c1-23(12-14-5-3-2-4-6-14)18-9-10-20-19(22-18)21-15-7-8-16-17(11-15)25-13-24-16/h2-11H,12-13H2,1H3,(H,20,21,22)
InChIKeyVTODYSWQJLXZLO-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.59
Rot. Bonds5

About 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 112890926) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
PubChem CID112890926
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H18N4O2/c1-23(12-14-5-3-2-4-6-14)18-9-10-20-19(22-18)21-15-7-8-16-17(11-15)25-13-24-16/h2-11H,12-13H2,1H3,(H,20,21,22)
InChIKeyVTODYSWQJLXZLO-UHFFFAOYSA-N
XLogP3.59
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949343
4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892993
2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901239
4-N-benzyl-4-N-methyl-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112890932
N-(1,3-benzodioxol-5-yl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211107
4-N-benzyl-4-N-methyl-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112890866
N-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxamide
CID 109369426
4-N-benzyl-2-N-cyclohexyl-4-N-methylpyrimidine-2,4-diamine
CID 112884942
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 112906439
N-[6-[benzyl(methyl)amino]-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113012037
4-N-benzyl-4-N-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890671

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine (CID 112890926) is 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine is CN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is VTODYSWQJLXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23(12-14-5-3-2-4-6-14)18-9-10-20-19(22-18)21-15-7-8-16-17(11-15)25-13-24-16/h2-11H,12-13H2,1H3,(H,20,21,22).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 334.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).