4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine

C12H10N2O2 — CID 1477776

IUPAC4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine
SMILESCc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H10N2O2/c1-8-13-5-4-10(14-8)9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3
InChIKeyVDVQZCVGMOLQIG-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.18
Rot. Bonds1

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

4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine (PubChem CID 1477776) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine
PubChem CID1477776
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine
SMILESCc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H10N2O2/c1-8-13-5-4-10(14-8)9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3
InChIKeyVDVQZCVGMOLQIG-UHFFFAOYSA-N
XLogP2.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine (CID 1477776) is 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine is Cc1nccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine?
The InChIKey is VDVQZCVGMOLQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-13-5-4-10(14-8)9-2-3-11-12(6-9)16-7-15-11/h2-6H,7H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine?
4-(1,3-benzodioxol-5-yl)-2-methylpyrimidine has a molecular weight of 214.22 g/mol, XLogP of 2.18, 1 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)-2-methylpyrimidine is sourced from PubChem (CID 1477776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).