2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine

C19H17N3O3 — CID 3234430

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ccnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H17N3O3/c1-23-15-5-3-2-4-14(15)11-21-18-8-9-20-19(22-18)13-6-7-16-17(10-13)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyQHYCIZCVJLQRCS-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.49
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 3234430) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID3234430
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ccnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H17N3O3/c1-23-15-5-3-2-4-14(15)11-21-18-8-9-20-19(22-18)13-6-7-16-17(10-13)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyQHYCIZCVJLQRCS-UHFFFAOYSA-N
XLogP3.49
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine (CID 3234430) is 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccccc1CNc1ccnc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is QHYCIZCVJLQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-23-15-5-3-2-4-14(15)11-21-18-8-9-20-19(22-18)13-6-7-16-17(10-13)25-12-24-16/h2-10H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine has a molecular weight of 335.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 3234430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).