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

C24H18ClN9O2S — CID 123590716

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 123590716) has the molecular formula C24H18ClN9O2S and a molecular weight of 531.99 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide
• PubChem CID: 123590716
• Molecular Formula: C24H18ClN9O2S
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.10
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide
• SMILES: CC1=NC(Nc2nc3ccccc3o2)=NC(c2[nH]ncc2Cl)C1C(=O)Nc1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C24H18ClN9O2S/c1-12-17(20(35)30-24-34-33-21(37-24)13-7-3-2-4-8-13)19(18-14(25)11-26-32-18)29-22(27-12)31-23-28-15-9-5-6-10-16(15)36-23/h2-11,17,19H,1H3,(H,26,32)(H,28,29,31)(H,30,34,35)
• InChIKey: QPTCMXFNJDKVMJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 146.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide (CID 123590716) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-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-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(Nc2nc3ccccc3o2)=NC(c2[nH]ncc2Cl)C1C(=O)Nc1nnc(-c2ccccc2)s1.

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

The InChIKey is QPTCMXFNJDKVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN9O2S/c1-12-17(20(35)30-24-34-33-21(37-24)13-7-3-2-4-8-13)19(18-14(25)11-26-32-18)29-22(27-12)31-23-28-15-9-5-6-10-16(15)36-23/h2-11,17,19H,1H3,(H,26,32)(H,28,29,31)(H,30,34,35).

What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 531.99 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 123590716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).