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

C40H36Cl2N14O5 — CID 158076650

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 158076650) has the molecular formula C40H36Cl2N14O5 and a molecular weight of 863.73 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 158076650
• Molecular Formula: C40H36Cl2N14O5
• Molecular Weight: 863.73 g/mol
• Exact Mass: 862.24
• IUPAC Name: 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CC1=C(C(=O)NC2CC2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CC1=C(C(=O)Nc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C20H17ClN8O3.C20H19ClN6O2/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20;1-10-15(18(28)24-11-6-7-11)17(16-12(21)8-9-22-16)26-19(23-10)27-20-25-13-4-2-3-5-14(13)29-20/h3-9,17H,1-2H3,(H,24,28,30)(H2,22,23,25,26);2-5,8,11,17H,6-7,9H2,1H3,(H,24,28)(H2,23,25,26,27)
• InChIKey: FMLLOGXYTJEQIZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 239.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	863.73
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 158076650) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NC2CC2)C(C2=NCC=C2Cl)N=C(Nc2nc3ccccc3o2)N1.CC1=C(C(=O)Nc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1.

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

The InChIKey is FMLLOGXYTJEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O3.C20H19ClN6O2/c1-10-15(18(30)24-14-7-8-31-28-14)17(16-11(21)9-29(2)27-16)25-19(22-10)26-20-23-12-5-3-4-6-13(12)32-20;1-10-15(18(28)24-11-6-7-11)17(16-12(21)8-9-22-16)26-19(23-10)27-20-25-13-4-2-3-5-14(13)29-20/h3-9,17H,1-2H3,(H,24,28,30)(H2,22,23,25,26);2-5,8,11,17H,6-7,9H2,1H3,(H,24,28)(H2,23,25,26,27).

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 863.73 g/mol, XLogP of 5.93, 8 rotatable bonds, 6 hydrogen bond donors, and 17 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)-6-methyl-N-(1,2-oxazol-3-yl)-1,4-dihydropyrimidine-5-carboxamide;2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-2H-pyrrol-5-yl)-N-cyclopropyl-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 158076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).