2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C21H21N5O2S2 — CID 110503019

About 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110503019) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 110503019
• Molecular Formula: C21H21N5O2S2
• Molecular Weight: 439.57 g/mol
• Exact Mass: 439.11
• IUPAC Name: 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1ccc(-c2csc(NC(=O)c3sc4nc(CN(C)C)[nH]c(=O)c4c3C)n2)cc1
• InChI: InChI=1S/C21H21N5O2S2/c1-11-5-7-13(8-6-11)14-10-29-21(22-14)25-19(28)17-12(2)16-18(27)23-15(9-26(3)4)24-20(16)30-17/h5-8,10H,9H2,1-4H3,(H,22,25,28)(H,23,24,27)
• InChIKey: AUTYRCPIQMJVJV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110503019) is 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(-c2csc(NC(=O)c3sc4nc(CN(C)C)[nH]c(=O)c4c3C)n2)cc1.

What is the InChIKey of 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AUTYRCPIQMJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-11-5-7-13(8-6-11)14-10-29-21(22-14)25-19(28)17-12(2)16-18(27)23-15(9-26(3)4)24-20(16)30-17/h5-8,10H,9H2,1-4H3,(H,22,25,28)(H,23,24,27).

What are the key properties of 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 439.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110503019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).