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

C25H20ClN9O2S — CID 123671523

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123671523) has the molecular formula C25H20ClN9O2S and a molecular weight of 546.02 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide
• PubChem CID: 123671523
• Molecular Formula: C25H20ClN9O2S
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.11
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide
• SMILES: CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C25H20ClN9O2S/c1-13-18(21(36)30-25-33-32-22(38-25)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)29-23(27-13)31-24-28-16-10-6-7-11-17(16)37-24/h3-12,18,20H,1-2H3,(H,28,29,31)(H,30,33,36)
• InChIKey: FISOFECVNJAIMP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 135.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide (CID 123671523) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2nn(C)cc2Cl)C1C(=O)Nc1nnc(-c2ccccc2)s1.

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

The InChIKey is FISOFECVNJAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O2S/c1-13-18(21(36)30-25-33-32-22(38-25)14-8-4-3-5-9-14)20(19-15(26)12-35(2)34-19)29-23(27-13)31-24-28-16-10-6-7-11-17(16)37-24/h3-12,18,20H,1-2H3,(H,28,29,31)(H,30,33,36).

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 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-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123671523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).