2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

C11H12BrN3O — CID 66308172

IUPAC2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCc1ncc(Br)c(=O)n1CC1(CC#N)CC1
InChIInChI=1S/C11H12BrN3O/c1-8-14-6-9(12)10(16)15(8)7-11(2-3-11)4-5-13/h6H,2-4,7H2,1H3
InChIKeyWDAFJGBMCSCPSN-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.01
Rot. Bonds3

About 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 66308172) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID66308172
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCc1ncc(Br)c(=O)n1CC1(CC#N)CC1
InChIInChI=1S/C11H12BrN3O/c1-8-14-6-9(12)10(16)15(8)7-11(2-3-11)4-5-13/h6H,2-4,7H2,1H3
InChIKeyWDAFJGBMCSCPSN-UHFFFAOYSA-N
XLogP2.01
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (CID 66308172) is 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is Cc1ncc(Br)c(=O)n1CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is WDAFJGBMCSCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-8-14-6-9(12)10(16)15(8)7-11(2-3-11)4-5-13/h6H,2-4,7H2,1H3.
What are the key properties of 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 282.14 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 66308172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).