2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine

C12H9ClN2O2 — CID 43557789

IUPAC2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-11(13)15-12(14-7)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3
InChIKeyHWBAKDQWJKVTRP-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.83
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine

2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine (PubChem CID 43557789) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
PubChem CID43557789
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9ClN2O2/c1-7-4-11(13)15-12(14-7)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3
InChIKeyHWBAKDQWJKVTRP-UHFFFAOYSA-N
XLogP2.83
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine
CID 43557784
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-4-amine
CID 62203853
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylpyrimidine
CID 43557902
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylpyrimidine
CID 43557667
4-chloro-2-(2,6-dimethyl-4-pyridinyl)-6-methylpyrimidine
CID 107502259
4-chloro-6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 63352760
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
2-(3-bromophenyl)-4-chloro-6-methylpyrimidine
CID 43557486
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-amine
CID 55063355
[2-(1,3-benzodioxol-5-yl)-6-ethyl-5-methylpyrimidin-4-yl]hydrazine
CID 63560457
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine (CID 43557789) is 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine is Cc1cc(Cl)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine?
The InChIKey is HWBAKDQWJKVTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-7-4-11(13)15-12(14-7)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine?
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine has a molecular weight of 248.67 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 43557789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).