4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine

C16H11N3O2 — CID 162662116

IUPAC4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine
SMILESc1cncc(-c2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C16H11N3O2/c1-2-12(8-17-5-1)14-7-13(18-9-19-14)11-3-4-15-16(6-11)21-10-20-15/h1-9H,10H2
InChIKeyAZQACABNMSLBSQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.93
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine

4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine (PubChem CID 162662116) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine
PubChem CID162662116
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine
SMILESc1cncc(-c2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C16H11N3O2/c1-2-12(8-17-5-1)14-7-13(18-9-19-14)11-3-4-15-16(6-11)21-10-20-15/h1-9H,10H2
InChIKeyAZQACABNMSLBSQ-UHFFFAOYSA-N
XLogP2.93
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piribedil
CID 4850
Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-, methanesulfonate (1:1)
CID 198284
2,4-Diamino-5-piperonylpyrimidine
CID 26341
Piribedil Hydrochloride
CID 3038520
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(2-pyridyl)-
CID 100984
6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
4-(benzo[d][1,3]dioxol-5-yl)-N-(3,5-dichlorobenzyl)pyrimidin-2-amine
CID 46926513
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
2-(1,3-Benzodioxol-5-yl)-3-bromoimidazo[1,2-a]pyrimidine
CID 5170670
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridine
CID 854979

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine (CID 162662116) is 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine is c1cncc(-c2cc(-c3ccc4c(c3)OCO4)ncn2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine?
The InChIKey is AZQACABNMSLBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-2-12(8-17-5-1)14-7-13(18-9-19-14)11-3-4-15-16(6-11)21-10-20-15/h1-9H,10H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine?
4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine has a molecular weight of 277.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-pyridin-3-ylpyrimidine is sourced from PubChem (CID 162662116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).