6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H20BrN3OS — CID 135942530

IUPAC6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1sc3ccccc3c1Br)CC2
InChIInChI=1S/C19H20BrN3OS/c1-2-5-17-21-14-8-9-23(10-13(14)19(24)22-17)11-16-18(20)12-6-3-4-7-15(12)25-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,21,22,24)
InChIKeyNLOVTFZEZHVNIU-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.26
Rot. Bonds4

About 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942530) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942530
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CN(Cc1sc3ccccc3c1Br)CC2
InChIInChI=1S/C19H20BrN3OS/c1-2-5-17-21-14-8-9-23(10-13(14)19(24)22-17)11-16-18(20)12-6-3-4-7-15(12)25-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,21,22,24)
InChIKeyNLOVTFZEZHVNIU-UHFFFAOYSA-N
XLogP4.26
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866403
6-[(2-methyl-1H-indol-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861323
6-[(5-phenylthiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942890
6-[(5-ethylfuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861580
5-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]thiophene-2-carboxylic acid
CID 135862660
2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861813
6-[(5-phenylfuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943369
6-[(5-chlorofuran-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944308
6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944528
6-[(2,4-dihydroxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916976
6-[(2-methyl-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947821
6-[(1-benzylpyrazol-4-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943728

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942530) is 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1sc3ccccc3c1Br)CC2.
What is the InChIKey of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NLOVTFZEZHVNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-2-5-17-21-14-8-9-23(10-13(14)19(24)22-17)11-16-18(20)12-6-3-4-7-15(12)25-16/h3-4,6-7H,2,5,8-11H2,1H3,(H,21,22,24).
What are the key properties of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).