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

C19H17N3O3 — CID 3233247

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c1-23-16-5-3-2-4-14(16)9-21-19-15(10-20-11-22-19)13-6-7-17-18(8-13)25-12-24-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyFGGKTXOIFZTBKE-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.49
Rot. Bonds5

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

5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine (PubChem CID 3233247) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
PubChem CID3233247
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O3/c1-23-16-5-3-2-4-14(16)9-21-19-15(10-20-11-22-19)13-6-7-17-18(8-13)25-12-24-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyFGGKTXOIFZTBKE-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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine (CID 3233247) is 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine is COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
The InChIKey is FGGKTXOIFZTBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-23-16-5-3-2-4-14(16)9-21-19-15(10-20-11-22-19)13-6-7-17-18(8-13)25-12-24-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine?
5-(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 5-(1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 3233247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).