4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine

C14H14N2O2 — CID 146252856

IUPAC4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
SMILESCC(C)c1cncnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O2/c1-9(2)11-6-15-7-16-14(11)10-3-4-12-13(5-10)18-8-17-12/h3-7,9H,8H2,1-2H3
InChIKeyGFVTWWZKRXSLRI-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.00
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine

4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine (PubChem CID 146252856) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
PubChem CID146252856
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
SMILESCC(C)c1cncnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O2/c1-9(2)11-6-15-7-16-14(11)10-3-4-12-13(5-10)18-8-17-12/h3-7,9H,8H2,1-2H3
InChIKeyGFVTWWZKRXSLRI-UHFFFAOYSA-N
XLogP3.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-yl)-4-methyl-2-propan-2-ylpyridine
CID 144787170
5-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylpyrimidine
CID 141147881
6-(1,3-benzodioxol-5-yl)-7H-purine
CID 119064876
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
8-(1,3-benzodioxol-5-yl)-6-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 19700747
1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339
3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridine
CID 137038963
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine (CID 146252856) is 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine is CC(C)c1cncnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine?
The InChIKey is GFVTWWZKRXSLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9(2)11-6-15-7-16-14(11)10-3-4-12-13(5-10)18-8-17-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine?
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine has a molecular weight of 242.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine is sourced from PubChem (CID 146252856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).