2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol

C42H37Cl2N15O4S — CID 157326474

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol (PubChem CID 157326474) has the molecular formula C42H37Cl2N15O4S and a molecular weight of 918.83 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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol.

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol
• PubChem CID: 157326474
• Molecular Formula: C42H37Cl2N15O4S
• Molecular Weight: 918.83 g/mol
• Exact Mass: 917.23
• 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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol
• SMILES: CC1=C(C(=O)Nc2nnc(-c3ccccc3)s2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.CNC(O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1C1=NCC=C1Cl
• InChI: InChI=1S/C24H18ClN9O2S.C18H19ClN6O2/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;1-9-13(16(26)20-2)15(14-10(19)7-8-21-14)24-17(22-9)25-18-23-11-5-3-4-6-12(11)27-18/h2-11,19H,1H3,(H,26,32)(H,30,34,35)(H2,27,28,29,31);3-7,15-16,20,26H,8H2,1-2H3,(H2,22,23,24,25)
• InChIKey: BETZXKJYAGUREN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 253.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	918.83
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol?

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol (CID 157326474) 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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol.

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol?

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol is CC1=C(C(=O)Nc2nnc(-c3ccccc3)s2)C(c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1.CNC(O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1C1=NCC=C1Cl.

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol?

The InChIKey is BETZXKJYAGUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN9O2S.C18H19ClN6O2/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;1-9-13(16(26)20-2)15(14-10(19)7-8-21-14)24-17(22-9)25-18-23-11-5-3-4-6-12(11)27-18/h2-11,19H,1H3,(H,26,32)(H,30,34,35)(H2,27,28,29,31);3-7,15-16,20,26H,8H2,1-2H3,(H2,22,23,24,25).

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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol?

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1H-pyrazol-5-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-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol has a molecular weight of 918.83 g/mol, XLogP of 6.70, 9 rotatable bonds, 8 hydrogen bond donors, and 18 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)-1,4-dihydropyrimidine-5-carboxamide;[2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-1,4-dihydropyrimidin-5-yl]-(methylamino)methanol is sourced from PubChem (CID 157326474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).