4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine

C19H18N4O2 — CID 176893657

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-12-2-5-14(6-3-12)15-9-18(23-19(20)22-15)21-10-13-4-7-16-17(8-13)25-11-24-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
InChIKeyISIHARQWMODOAJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.38
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 176893657) 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)-6-(4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
PubChem CID176893657
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-12-2-5-14(6-3-12)15-9-18(23-19(20)22-15)21-10-13-4-7-16-17(8-13)25-11-24-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
InChIKeyISIHARQWMODOAJ-UHFFFAOYSA-N
XLogP3.38
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-naphthalen-2-ylpyrimidine-2,4-diamine
CID 176893682
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-ethoxyphenyl)pyrimidine-2,4-diamine
CID 155200615
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 125160881
2-N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 62906634
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550260
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine (CID 176893657) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine is Cc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ISIHARQWMODOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-2-5-14(6-3-12)15-9-18(23-19(20)22-15)21-10-13-4-7-16-17(8-13)25-11-24-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 334.38 g/mol, XLogP of 3.38, 4 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)-6-(4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).