2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine

C15H14BrClN2O2 — CID 63405600

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
SMILESCc1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1C(C)C
InChIInChI=1S/C15H14BrClN2O2/c1-7(2)12-8(3)18-15(19-14(12)17)9-4-10(16)13-11(5-9)20-6-21-13/h4-5,7H,6H2,1-3H3
InChIKeyKUMHTRFYZIQFOM-UHFFFAOYSA-N
MW369.65 g/mol
LogP4.72
Rot. Bonds2

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine

2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine (PubChem CID 63405600) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
PubChem CID63405600
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
SMILESCc1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1C(C)C
InChIInChI=1S/C15H14BrClN2O2/c1-7(2)12-8(3)18-15(19-14(12)17)9-4-10(16)13-11(5-9)20-6-21-13/h4-5,7H,6H2,1-3H3
InChIKeyKUMHTRFYZIQFOM-UHFFFAOYSA-N
XLogP4.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-5-ethyl-6-methylpyrimidine
CID 60999394
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-5-propan-2-ylpyrimidin-4-amine
CID 62915670
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470752
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66313664
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
CID 66312270
1-[2-(7-bromo-1,3-benzodioxol-5-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 61283062
2-(3-bromo-4-methylphenyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 105407998
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
CID 63613158
2-(4-bromo-5-chlorothiophen-2-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 102842540

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine (CID 63405600) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine is Cc1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1C(C)C.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine?
The InChIKey is KUMHTRFYZIQFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-7(2)12-8(3)18-15(19-14(12)17)9-4-10(16)13-11(5-9)20-6-21-13/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine has a molecular weight of 369.65 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine is sourced from PubChem (CID 63405600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).