2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C14H10BrClN2O3 — CID 106470752

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(-c2cc(Br)c3c(c2)OCO3)nc2c1COCC2
InChIInChI=1S/C14H10BrClN2O3/c15-9-3-7(4-11-12(9)21-6-20-11)14-17-10-1-2-19-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2
InChIKeyZAAQSXLKAIFFLQ-UHFFFAOYSA-N
MW369.60 g/mol
LogP3.36
Rot. Bonds1

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 106470752) has the molecular formula C14H10BrClN2O3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID106470752
Molecular FormulaC14H10BrClN2O3
Molecular Weight369.60 g/mol
Exact Mass367.96
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESClc1nc(-c2cc(Br)c3c(c2)OCO3)nc2c1COCC2
InChIInChI=1S/C14H10BrClN2O3/c15-9-3-7(4-11-12(9)21-6-20-11)14-17-10-1-2-19-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2
InChIKeyZAAQSXLKAIFFLQ-UHFFFAOYSA-N
XLogP3.36
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66313664
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 63405600
4-chloro-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470646
4-chloro-2-(2,4-dichlorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470760
4-chloro-2-(oxan-4-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470680
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650
4-chloro-2-(4-ethylsulfanylphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106847815
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
4-chloro-2-(4-ethoxyphenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470799

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 106470752) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Clc1nc(-c2cc(Br)c3c(c2)OCO3)nc2c1COCC2.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is ZAAQSXLKAIFFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O3/c15-9-3-7(4-11-12(9)21-6-20-11)14-17-10-1-2-19-5-8(10)13(16)18-14/h3-4H,1-2,5-6H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 369.60 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 106470752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).