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

C22H26N4O2S — CID 135943961

IUPAC2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc(CN3CCc4nc(C(C)(C)C)[nH]c(=O)c4C3)n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-22(2,3)21-24-17-9-10-26(11-16(17)20(27)25-21)12-19-23-18(13-29-19)14-5-7-15(28-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25,27)
InChIKeyCJHBHLATSAUBIB-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.76
Rot. Bonds4

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

2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943961) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943961
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc(CN3CCc4nc(C(C)(C)C)[nH]c(=O)c4C3)n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-22(2,3)21-24-17-9-10-26(11-16(17)20(27)25-21)12-19-23-18(13-29-19)14-5-7-15(28-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25,27)
InChIKeyCJHBHLATSAUBIB-UHFFFAOYSA-N
XLogP3.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943958
2-tert-butyl-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919982
6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943979
2-amino-6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943985
2-tert-butyl-6-[(2,4,6-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916869
2-tert-butyl-6-[(2,6-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917329
7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866485
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-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
2-tert-butyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916689
2-tert-butyl-6-[(4-hydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919923
6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943984

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943961) is 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2csc(CN3CCc4nc(C(C)(C)C)[nH]c(=O)c4C3)n2)cc1.
What is the InChIKey of 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CJHBHLATSAUBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(2,3)21-24-17-9-10-26(11-16(17)20(27)25-21)12-19-23-18(13-29-19)14-5-7-15(28-4)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,24,25,27).
What are the key properties of 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).