7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C18H24N4O2S — CID 128993340

IUPAC7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(ncn(Cc3csc(CCC(C)C)n3)c2=O)C1
InChIInChI=1S/C18H24N4O2S/c1-12(2)4-5-17-20-14(10-25-17)8-22-11-19-16-9-21(13(3)23)7-6-15(16)18(22)24/h10-12H,4-9H2,1-3H3
InChIKeyHTIBXZJXVKEGNX-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.24
Rot. Bonds5

About 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128993340) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128993340
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(ncn(Cc3csc(CCC(C)C)n3)c2=O)C1
InChIInChI=1S/C18H24N4O2S/c1-12(2)4-5-17-20-14(10-25-17)8-22-11-19-16-9-21(13(3)23)7-6-15(16)18(22)24/h10-12H,4-9H2,1-3H3
InChIKeyHTIBXZJXVKEGNX-UHFFFAOYSA-N
XLogP2.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128993340) is 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(ncn(Cc3csc(CCC(C)C)n3)c2=O)C1.
What is the InChIKey of 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HTIBXZJXVKEGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12(2)4-5-17-20-14(10-25-17)8-22-11-19-16-9-21(13(3)23)7-6-15(16)18(22)24/h10-12H,4-9H2,1-3H3.
What are the key properties of 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 360.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128993340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).