2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

C59H56Cl3N21O6S — CID 157370362

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 157370362) has the molecular formula C59H56Cl3N21O6S and a molecular weight of 1293.66 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 157370362
• Molecular Formula: C59H56Cl3N21O6S
• Molecular Weight: 1293.66 g/mol
• Exact Mass: 1291.35
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NC2CCCC2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CC1=C(C(=O)Nc2nncs2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl
• InChI: InChI=1S/C22H23ClN6O2.C19H15ClN8O2S.C18H18ClN7O2/c1-12-17(20(30)26-13-6-2-3-7-13)19(18-14(23)10-11-24-18)28-21(25-12)29-22-27-15-8-4-5-9-16(15)31-22;1-9-13(16(29)26-19-28-22-8-31-19)15(14-10(20)6-7-21-14)25-17(23-9)27-18-24-11-4-2-3-5-12(11)30-18;1-9-13(16(27)20-2)15(14-10(19)8-26(3)25-14)23-17(21-9)24-18-22-11-6-4-5-7-12(11)28-18/h4-5,8-10,13,19H,2-3,6-7,11H2,1H3,(H,26,30)(H2,25,27,28,29);2-6,8,15H,7H2,1H3,(H,26,28,29)(H2,23,24,25,27);4-8,15H,1-3H3,(H,20,27)(H2,21,22,23,24)
• InChIKey: BJRNYAVEXKNCSU-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 342.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1293.66
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide (CID 157370362) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(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-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC2CCCC2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CC1=C(C(=O)Nc2nncs2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CNC(=O)C1=C(C)NC(Nc2nc3ccccc3o2)=NC1c1nn(C)cc1Cl.

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

The InChIKey is BJRNYAVEXKNCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2.C19H15ClN8O2S.C18H18ClN7O2/c1-12-17(20(30)26-13-6-2-3-7-13)19(18-14(23)10-11-24-18)28-21(25-12)29-22-27-15-8-4-5-9-16(15)31-22;1-9-13(16(29)26-19-28-22-8-31-19)15(14-10(20)6-7-21-14)25-17(23-9)27-18-24-11-4-2-3-5-12(11)30-18;1-9-13(16(27)20-2)15(14-10(19)8-26(3)25-14)23-17(21-9)24-18-22-11-6-4-5-7-12(11)28-18/h4-5,8-10,13,19H,2-3,6-7,11H2,1H3,(H,26,30)(H2,25,27,28,29);2-6,8,15H,7H2,1H3,(H,26,28,29)(H2,23,24,25,27);4-8,15H,1-3H3,(H,20,27)(H2,21,22,23,24).

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 1293.66 g/mol, XLogP of 8.73, 11 rotatable bonds, 9 hydrogen bond donors, and 25 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)-N,6-dimethyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopentyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-6-methyl-N-(1,3,4-thiadiazol-2-yl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 157370362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).