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

C24H22ClN9O2S — CID 131635794

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 131635794) has the molecular formula C24H22ClN9O2S and a molecular weight of 536.02 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 131635794
• Molecular Formula: C24H22ClN9O2S
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.13
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)Nc2nnc(-c3ccccc3)s2)C(C2NNCC2Cl)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C24H22ClN9O2S/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/h2-10,14,18-19,26,32H,11H2,1H3,(H,30,34,35)(H2,27,28,29,31)
• InChIKey: UVCLNLVPPDYODF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 141.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 131635794) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-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-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nnc(-c3ccccc3)s2)C(C2NNCC2Cl)N=C(Nc2nc3ccccc3o2)N1.

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

The InChIKey is UVCLNLVPPDYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O2S/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/h2-10,14,18-19,26,32H,11H2,1H3,(H,30,34,35)(H2,27,28,29,31).

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 536.02 g/mol, XLogP of 3.08, 5 rotatable bonds, 5 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-chloropyrazolidin-3-yl)-6-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 131635794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).