2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

C19H16BrN9O2S — CID 156898866

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898866) has the molecular formula C19H16BrN9O2S and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 156898866
• Molecular Formula: C19H16BrN9O2S
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.03
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2nncs2)C(c2c(Br)cnn2C)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C19H16BrN9O2S/c1-9-13(16(30)26-19-28-21-8-32-19)14(15-10(20)7-22-29(15)2)25-17(23-9)27-18-24-11-5-3-4-6-12(11)31-18/h3-8,14H,1-2H3,(H,26,28,30)(H2,23,24,25,27)
• InChIKey: DPDATSPCWGADMX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 135.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 156898866) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nncs2)C(c2c(Br)cnn2C)N=C(Nc2nc3ccccc3o2)N1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

The InChIKey is DPDATSPCWGADMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN9O2S/c1-9-13(16(30)26-19-28-21-8-32-19)14(15-10(20)7-22-29(15)2)25-17(23-9)27-18-24-11-5-3-4-6-12(11)31-18/h3-8,14H,1-2H3,(H,26,28,30)(H2,23,24,25,27).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 514.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).