1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

C20H16ClN7O4 — CID 126550121

About 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 126550121) has the molecular formula C20H16ClN7O4 and a molecular weight of 453.85 g/mol. Its IUPAC name is 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 126550121
• Molecular Formula: C20H16ClN7O4
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.10
• IUPAC Name: 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)Oc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
• InChI: InChI=1S/C20H16ClN7O4/c1-10-15(18(29)32-14-7-8-30-27-14)17(16-11(21)9-28(2)26-16)24-19(22-10)25-20-23-12-5-3-4-6-13(12)31-20/h3-9,17H,1-2H3,(H2,22,23,24,25)
• InChIKey: KUHRSNJFFDBEKL-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 132.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 126550121) is 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)Oc2ccon2)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1.

What is the InChIKey of 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is KUHRSNJFFDBEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O4/c1-10-15(18(29)32-14-7-8-30-27-14)17(16-11(21)9-28(2)26-16)24-19(22-10)25-20-23-12-5-3-4-6-13(12)31-20/h3-9,17H,1-2H3,(H2,22,23,24,25).

What are the key properties of 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?

1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 453.85 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-oxazol-3-yl 2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 126550121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).