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

C19H17N3O2 — CID 3233032

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17N3O2/c1-13-3-2-4-14(7-13)9-21-19-16(10-20-11-22-19)15-5-6-17-18(8-15)24-12-23-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyBAXFJLFGZNSWBF-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.79
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine (PubChem CID 3233032) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
PubChem CID3233032
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
SMILESCc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H17N3O2/c1-13-3-2-4-14(7-13)9-21-19-16(10-20-11-22-19)15-5-6-17-18(8-15)24-12-23-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyBAXFJLFGZNSWBF-UHFFFAOYSA-N
XLogP3.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine (CID 3233032) is 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine is Cc1cccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is BAXFJLFGZNSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-3-2-4-14(7-13)9-21-19-16(10-20-11-22-19)15-5-6-17-18(8-15)24-12-23-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 319.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 3233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).