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

C23H24ClN9O2S — CID 123152336

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

2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123152336) has the molecular formula C23H24ClN9O2S and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
• PubChem CID: 123152336
• Molecular Formula: C23H24ClN9O2S
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide
• SMILES: CCC(C)c1nnc(NC(=O)C2C(C)=NC(Nc3nc4ccccc4o3)=NC2c2nn(C)cc2Cl)s1
• InChI: InChI=1S/C23H24ClN9O2S/c1-5-11(2)20-30-31-23(36-20)28-19(34)16-12(3)25-21(27-18(16)17-13(24)10-33(4)32-17)29-22-26-14-8-6-7-9-15(14)35-22/h6-11,16,18H,5H2,1-4H3,(H,26,27,29)(H,28,31,34)
• InChIKey: FZPFXPBVQGPCIE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 135.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	4.82
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)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide (CID 123152336) is 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is CCC(C)c1nnc(NC(=O)C2C(C)=NC(Nc3nc4ccccc4o3)=NC2c2nn(C)cc2Cl)s1.

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

The InChIKey is FZPFXPBVQGPCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN9O2S/c1-5-11(2)20-30-31-23(36-20)28-19(34)16-12(3)25-21(27-18(16)17-13(24)10-33(4)32-17)29-22-26-14-8-6-7-9-15(14)35-22/h6-11,16,18H,5H2,1-4H3,(H,26,27,29)(H,28,31,34).

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

2-(1,3-benzoxazol-2-ylamino)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 526.03 g/mol, XLogP of 4.82, 6 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)-N-(5-butan-2-yl-1,3,4-thiadiazol-2-yl)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123152336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).