(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C20H19N5O4S — CID 2362480

About (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 2362480) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• PubChem CID: 2362480
• Molecular Formula: C20H19N5O4S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.12
• IUPAC Name: (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=N2)cc1OC
• InChI: InChI=1S/C20H19N5O4S/c1-28-14-8-7-11(9-15(14)29-2)21-18(27)13-10-17(26)24-19(22-13)25-20-23-12-5-3-4-6-16(12)30-20/h3-9,13H,10H2,1-2H3,(H,21,27)(H2,22,23,24,25,26)/t13-/m1/s1
• InChIKey: LVRFBXVPCBTYDZ-CYBMUJFWSA-N
• XLogP: 2.61
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 2362480) is (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

What is the SMILES notation for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The canonical SMILES for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is COc1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=N2)cc1OC.

What is the InChIKey of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

The InChIKey is LVRFBXVPCBTYDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-28-14-8-7-11(9-15(14)29-2)21-18(27)13-10-17(26)24-19(22-13)25-20-23-12-5-3-4-6-16(12)30-20/h3-9,13H,10H2,1-2H3,(H,21,27)(H2,22,23,24,25,26)/t13-/m1/s1.

What are the key properties of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?

(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 2362480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).