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

C15H19BrN4OS — CID 135866485

IUPAC7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1nc(Br)cs1)C2
InChIInChI=1S/C15H19BrN4OS/c1-15(2,3)14-17-10-6-20(5-4-9(10)13(21)19-14)7-12-18-11(16)8-22-12/h8H,4-7H2,1-3H3,(H,17,19,21)
InChIKeyWHJZPYXLBQNUKF-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.84
Rot. Bonds2

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

7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866485) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866485
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1nc(Br)cs1)C2
InChIInChI=1S/C15H19BrN4OS/c1-15(2,3)14-17-10-6-20(5-4-9(10)13(21)19-14)7-12-18-11(16)8-22-12/h8H,4-7H2,1-3H3,(H,17,19,21)
InChIKeyWHJZPYXLBQNUKF-UHFFFAOYSA-N
XLogP2.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-7-[(4,6-dichloropyrimidin-5-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866465
2-(4-aminophenyl)-7-[(4-bromo-1,3-thiazol-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866478
2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863965
2-tert-butyl-7-(2-methylpropyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866145
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
2-tert-butyl-7-(1H-indol-6-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867025
2-tert-butyl-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
2-tert-butyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864645
2-tert-butyl-7-[(2-chloro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864205
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
6-[(2-bromo-4-methylphenyl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917369

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1nc(Br)cs1)C2.
What is the InChIKey of 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WHJZPYXLBQNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-15(2,3)14-17-10-6-20(5-4-9(10)13(21)19-14)7-12-18-11(16)8-22-12/h8H,4-7H2,1-3H3,(H,17,19,21).
What are the key properties of 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 383.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-1,3-thiazol-2-yl)methyl]-2-tert-butyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).