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

C18H26N4OS — CID 135947201

IUPAC2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cs1
InChIInChI=1S/C18H26N4OS/c1-11(2)16-19-12(10-24-16)8-22-7-6-14-13(9-22)15(23)21-17(20-14)18(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23)
InChIKeyJUPYNYWHFDTLIR-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.21
Rot. Bonds3

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

2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947201) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947201
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cs1
InChIInChI=1S/C18H26N4OS/c1-11(2)16-19-12(10-24-16)8-22-7-6-14-13(9-22)15(23)21-17(20-14)18(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23)
InChIKeyJUPYNYWHFDTLIR-UHFFFAOYSA-N
XLogP3.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947201) is 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cs1.
What is the InChIKey of 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JUPYNYWHFDTLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-11(2)16-19-12(10-24-16)8-22-7-6-14-13(9-22)15(23)21-17(20-14)18(3,4)5/h10-11H,6-9H2,1-5H3,(H,20,21,23).
What are the key properties of 2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 346.50 g/mol, XLogP of 3.21, 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-propan-2-yl-1,3-thiazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).