6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione

C22H19N5O3S — CID 167998805

About 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione

6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 167998805) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
• PubChem CID: 167998805
• Molecular Formula: C22H19N5O3S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.12
• IUPAC Name: 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
• SMILES: Cc1cccc(CN2C(=O)C3NSC=C3N(Cc3cc(=O)n4ccccc4n3)C2=O)c1
• InChI: InChI=1S/C22H19N5O3S/c1-14-5-4-6-15(9-14)11-27-21(29)20-17(13-31-24-20)26(22(27)30)12-16-10-19(28)25-8-3-2-7-18(25)23-16/h2-10,13,20,24H,11-12H2,1H3
• InChIKey: KUPJJXVXTBQFFH-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 87.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?

The IUPAC name of 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione (CID 167998805) is 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione.

What is the SMILES notation for 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?

The canonical SMILES for 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione is Cc1cccc(CN2C(=O)C3NSC=C3N(Cc3cc(=O)n4ccccc4n3)C2=O)c1.

What is the InChIKey of 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?

The InChIKey is KUPJJXVXTBQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14-5-4-6-15(9-14)11-27-21(29)20-17(13-31-24-20)26(22(27)30)12-16-10-19(28)25-8-3-2-7-18(25)23-16/h2-10,13,20,24H,11-12H2,1H3.

What are the key properties of 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione?

6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 433.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methylphenyl)methyl]-4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,7a-dihydro-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 167998805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).