2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid

C24H25N5O5 — CID 139490500

About 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid

2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid (PubChem CID 139490500) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid
• PubChem CID: 139490500
• Molecular Formula: C24H25N5O5
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.19
• IUPAC Name: 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCNC(=O)O)C(=O)N3)oc2ccccc12
• InChI: InChI=1S/C24H25N5O5/c1-15-18-5-3-4-6-19(18)34-20(15)14-28(2)21(30)8-7-16-11-17-13-29(10-9-25-24(32)33)23(31)27-22(17)26-12-16/h3-8,11-12,25H,9-10,13-14H2,1-2H3,(H,32,33)(H,26,27,31)/b8-7+
• InChIKey: BPKPEDKNTSALBT-BQYQJAHWSA-N
• XLogP: 3.42
• TPSA: 128.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid?

The IUPAC name of 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid (CID 139490500) is 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid?

The canonical SMILES for 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCNC(=O)O)C(=O)N3)oc2ccccc12.

What is the InChIKey of 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid?

The InChIKey is BPKPEDKNTSALBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-18-5-3-4-6-19(18)34-20(15)14-28(2)21(30)8-7-16-11-17-13-29(10-9-25-24(32)33)23(31)27-22(17)26-12-16/h3-8,11-12,25H,9-10,13-14H2,1-2H3,(H,32,33)(H,26,27,31)/b8-7+.

What are the key properties of 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid?

2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid has a molecular weight of 463.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid is sourced from PubChem (CID 139490500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).