methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate

C27H20Cl2FN5O4 — CID 156899054

About methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate

methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate (PubChem CID 156899054) has the molecular formula C27H20Cl2FN5O4 and a molecular weight of 568.39 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 156899054
• Molecular Formula: C27H20Cl2FN5O4
• Molecular Weight: 568.39 g/mol
• Exact Mass: 567.09
• IUPAC Name: methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(Cl)c(NC(=O)C2=C(C)NC(Nc3nc4ccc(F)cc4o3)=NC2c2ccccc2Cl)c1
• InChI: InChI=1S/C27H20Cl2FN5O4/c1-13-22(24(36)32-20-11-14(25(37)38-2)7-9-18(20)29)23(16-5-3-4-6-17(16)28)34-26(31-13)35-27-33-19-10-8-15(30)12-21(19)39-27/h3-12,23H,1-2H3,(H,32,36)(H2,31,33,34,35)
• InChIKey: SGNNFJUVHRCVCZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.39
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate (CID 156899054) is methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2=C(C)NC(Nc3nc4ccc(F)cc4o3)=NC2c2ccccc2Cl)c1.

What is the InChIKey of methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is SGNNFJUVHRCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN5O4/c1-13-22(24(36)32-20-11-14(25(37)38-2)7-9-18(20)29)23(16-5-3-4-6-17(16)28)34-26(31-13)35-27-33-19-10-8-15(30)12-21(19)39-27/h3-12,23H,1-2H3,(H,32,36)(H2,31,33,34,35).

What are the key properties of methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate?

methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 568.39 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[[4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 156899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).