[4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium

C22H19N4OS+ — CID 123682510

About [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium

[4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium (PubChem CID 123682510) has the molecular formula C22H19N4OS+ and a molecular weight of 387.49 g/mol. Its IUPAC name is [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium.

Molecular Properties

• Compound Name: [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium
• PubChem CID: 123682510
• Molecular Formula: C22H19N4OS+
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.13
• IUPAC Name: [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium
• SMILES: C#[N+]c1ccc(-c2csc(C3=C(C)NC(=O)NC3Cc3ccccc3)n2)cc1
• InChI: InChI=1S/C22H18N4OS/c1-14-20(18(26-22(27)24-14)12-15-6-4-3-5-7-15)21-25-19(13-28-21)16-8-10-17(23-2)11-9-16/h2-11,13,18H,12H2,1H3,(H-,24,25,26,27)/p+1
• InChIKey: VEMFXSPQZHSMSG-UHFFFAOYSA-O
• XLogP: 5.06
• TPSA: 58.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium?

The IUPAC name of [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium (CID 123682510) is [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium.

What is the SMILES notation for [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium?

The canonical SMILES for [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium is C#[N+]c1ccc(-c2csc(C3=C(C)NC(=O)NC3Cc3ccccc3)n2)cc1.

What is the InChIKey of [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium?

The InChIKey is VEMFXSPQZHSMSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N4OS/c1-14-20(18(26-22(27)24-14)12-15-6-4-3-5-7-15)21-25-19(13-28-21)16-8-10-17(23-2)11-9-16/h2-11,13,18H,12H2,1H3,(H-,24,25,26,27)/p+1.

What are the key properties of [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium?

[4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium has a molecular weight of 387.49 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-benzyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-methylidyneazanium is sourced from PubChem (CID 123682510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).