2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid

C31H33ClN4O7 — CID 68795921

About 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid

2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid (PubChem CID 68795921) has the molecular formula C31H33ClN4O7 and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid
• PubChem CID: 68795921
• Molecular Formula: C31H33ClN4O7
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid
• SMILES: COc1cc(C(N)c2cnc(C(=O)C(C)C)nc2C(=O)C(C)C)c2cc(CNc3cc(Cl)ccc3C(=O)O)oc2c1OC
• InChI: InChI=1S/C31H33ClN4O7/c1-14(2)26(37)25-21(13-35-30(36-25)27(38)15(3)4)24(33)19-11-23(41-5)29(42-6)28-20(19)10-17(43-28)12-34-22-9-16(32)7-8-18(22)31(39)40/h7-11,13-15,24,34H,12,33H2,1-6H3,(H,39,40)
• InChIKey: MWJOYCRYFDXGOK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 166.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid?

The IUPAC name of 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid (CID 68795921) is 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid.

What is the SMILES notation for 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid?

The canonical SMILES for 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid is COc1cc(C(N)c2cnc(C(=O)C(C)C)nc2C(=O)C(C)C)c2cc(CNc3cc(Cl)ccc3C(=O)O)oc2c1OC.

What is the InChIKey of 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid?

The InChIKey is MWJOYCRYFDXGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O7/c1-14(2)26(37)25-21(13-35-30(36-25)27(38)15(3)4)24(33)19-11-23(41-5)29(42-6)28-20(19)10-17(43-28)12-34-22-9-16(32)7-8-18(22)31(39)40/h7-11,13-15,24,34H,12,33H2,1-6H3,(H,39,40).

What are the key properties of 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid?

2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid has a molecular weight of 609.08 g/mol, XLogP of 5.93, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[amino-[2,4-bis(2-methylpropanoyl)pyrimidin-5-yl]methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 68795921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).