2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one

C14H14BrN3O — CID 136727381

IUPAC2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CCCN2
InChIInChI=1S/C14H14BrN3O/c1-8-7-9(15)4-5-10(8)13-17-12-11(14(19)18-13)3-2-6-16-12/h4-5,7H,2-3,6H2,1H3,(H2,16,17,18,19)
InChIKeyBLRGJJKTPROHOI-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.87
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one

2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 136727381) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID136727381
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CCCN2
InChIInChI=1S/C14H14BrN3O/c1-8-7-9(15)4-5-10(8)13-17-12-11(14(19)18-13)3-2-6-16-12/h4-5,7H,2-3,6H2,1H3,(H2,16,17,18,19)
InChIKeyBLRGJJKTPROHOI-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one (CID 136727381) is 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(Br)ccc1-c1nc2c(c(=O)[nH]1)CCCN2.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BLRGJJKTPROHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-8-7-9(15)4-5-10(8)13-17-12-11(14(19)18-13)3-2-6-16-12/h4-5,7H,2-3,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one?
2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 320.19 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136727381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).