6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H15BrN4O3S — CID 135946109

IUPAC6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1Br)CC2
InChIInChI=1S/C14H15BrN4O3S/c1-23(21,22)14-17-11-4-6-19(8-10(11)13(20)18-14)7-9-3-2-5-16-12(9)15/h2-3,5H,4,6-8H2,1H3,(H,17,18,20)
InChIKeyDYQCCCOQGBNYFR-UHFFFAOYSA-N
MW399.27 g/mol
LogP0.89
Rot. Bonds3

About 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946109) has the molecular formula C14H15BrN4O3S and a molecular weight of 399.27 g/mol. Its IUPAC name is 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946109
Molecular FormulaC14H15BrN4O3S
Molecular Weight399.27 g/mol
Exact Mass398.00
IUPAC Name6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1Br)CC2
InChIInChI=1S/C14H15BrN4O3S/c1-23(21,22)14-17-11-4-6-19(8-10(11)13(20)18-14)7-9-3-2-5-16-12(9)15/h2-3,5H,4,6-8H2,1H3,(H,17,18,20)
InChIKeyDYQCCCOQGBNYFR-UHFFFAOYSA-N
XLogP0.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
2-(4-aminophenyl)-6-[(2-bromo-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946113
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862601
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
6-[(4-bromothiophen-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861124
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
6-[(8-hydroxyquinolin-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862541
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
6-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946789

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946109) is 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1Br)CC2.
What is the InChIKey of 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DYQCCCOQGBNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O3S/c1-23(21,22)14-17-11-4-6-19(8-10(11)13(20)18-14)7-9-3-2-5-16-12(9)15/h2-3,5H,4,6-8H2,1H3,(H,17,18,20).
What are the key properties of 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).