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

C22H26N4OS — CID 135947634

IUPAC2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1ncc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)s1
InChIInChI=1S/C22H26N4OS/c1-14-7-5-6-8-16(14)20-23-11-15(28-20)12-26-10-9-18-17(13-26)19(27)25-21(24-18)22(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,24,25,27)
InChIKeyDMZHQXQWQBVVGN-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.06
Rot. Bonds3

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

2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947634) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947634
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1ncc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)s1
InChIInChI=1S/C22H26N4OS/c1-14-7-5-6-8-16(14)20-23-11-15(28-20)12-26-10-9-18-17(13-26)19(27)25-21(24-18)22(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,24,25,27)
InChIKeyDMZHQXQWQBVVGN-UHFFFAOYSA-N
XLogP4.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

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-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
6-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947602
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-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946442
2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947161
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946458
2-cyclopropyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946272
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
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccccc1-c1ncc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)s1.
What is the InChIKey of 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DMZHQXQWQBVVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14-7-5-6-8-16(14)20-23-11-15(28-20)12-26-10-9-18-17(13-26)19(27)25-21(24-18)22(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,24,25,27).
What are the key properties of 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 394.54 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).