6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C14H14BrN3O3S — CID 135427468

IUPAC6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C14H14BrN3O3S/c1-9-16-13-6-7-18(8-12(13)14(19)17-9)22(20,21)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,17,19)
InChIKeyILGFDJYVWLUVRB-UHFFFAOYSA-N
MW384.26 g/mol
LogP1.59
Rot. Bonds2

About 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135427468) has the molecular formula C14H14BrN3O3S and a molecular weight of 384.26 g/mol. Its IUPAC name is 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135427468
Molecular FormulaC14H14BrN3O3S
Molecular Weight384.26 g/mol
Exact Mass382.99
IUPAC Name6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccc(Br)cc1)CC2
InChIInChI=1S/C14H14BrN3O3S/c1-9-16-13-6-7-18(8-12(13)14(19)17-9)22(20,21)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,17,19)
InChIKeyILGFDJYVWLUVRB-UHFFFAOYSA-N
XLogP1.59
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Bromobenzenesulfonyl)-2-[(3-fluorophenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136231299
4-bromo-N-(2-(4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)ethyl)benzenesulfonamide
CID 71795219
4-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzenesulfonamide
CID 84563178
6-(Benzenesulfonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135402417
6-(4-Bromophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135415839
6-(4-Bromobenzenesulfonyl)-2-[(2-methylphenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 135956341
4-bromo-N-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)benzenesulfonamide
CID 136247699
4-bromo-N-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)benzenesulfonamide
CID 136247717
2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941185

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135427468) is 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(S(=O)(=O)c1ccc(Br)cc1)CC2.
What is the InChIKey of 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ILGFDJYVWLUVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3S/c1-9-16-13-6-7-18(8-12(13)14(19)17-9)22(20,21)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,17,19).
What are the key properties of 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 384.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)sulfonyl-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135427468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).