2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C14H12BrFN4O — CID 162767126

IUPAC2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(N)nc2c1CC(=O)N2Cc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O/c1-7-10-5-12(21)20(13(10)19-14(17)18-7)6-8-2-3-9(15)4-11(8)16/h2-4H,5-6H2,1H3,(H2,17,18,19)
InChIKeyBEVGISIIUNQWFW-UHFFFAOYSA-N
MW351.18 g/mol
LogP2.36
Rot. Bonds2

About 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767126) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767126
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(N)nc2c1CC(=O)N2Cc1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN4O/c1-7-10-5-12(21)20(13(10)19-14(17)18-7)6-8-2-3-9(15)4-11(8)16/h2-4H,5-6H2,1H3,(H2,17,18,19)
InChIKeyBEVGISIIUNQWFW-UHFFFAOYSA-N
XLogP2.36
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767126) is 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(N)nc2c1CC(=O)N2Cc1ccc(Br)cc1F.
What is the InChIKey of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BEVGISIIUNQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c1-7-10-5-12(21)20(13(10)19-14(17)18-7)6-8-2-3-9(15)4-11(8)16/h2-4H,5-6H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 351.18 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).