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

C21H25N3OS — CID 135861813

IUPAC2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)sc2ccccc12
InChIInChI=1S/C21H25N3OS/c1-13-14-7-5-6-8-17(14)26-18(13)12-24-10-9-16-15(11-24)19(25)23-20(22-16)21(2,3)4/h5-8H,9-12H2,1-4H3,(H,22,23,25)
InChIKeySLQIEWYIBKETMP-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.15
Rot. Bonds2

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

2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861813) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861813
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)sc2ccccc12
InChIInChI=1S/C21H25N3OS/c1-13-14-7-5-6-8-17(14)26-18(13)12-24-10-9-16-15(11-24)19(25)23-20(22-16)21(2,3)4/h5-8H,9-12H2,1-4H3,(H,22,23,25)
InChIKeySLQIEWYIBKETMP-UHFFFAOYSA-N
XLogP4.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861829
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
2-tert-butyl-6-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942423
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947634
2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944381
2-tert-butyl-6-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946541
6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942530
2-tert-butyl-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944421
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
2-tert-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944741
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861813) is 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1c(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)sc2ccccc12.
What is the InChIKey of 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SLQIEWYIBKETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13-14-7-5-6-8-17(14)26-18(13)12-24-10-9-16-15(11-24)19(25)23-20(22-16)21(2,3)4/h5-8H,9-12H2,1-4H3,(H,22,23,25).
What are the key properties of 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.52 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-methyl-1-benzothiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).