N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide

C28H25I2N5O4 — CID 170115597

About N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide

N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 170115597) has the molecular formula C28H25I2N5O4 and a molecular weight of 749.35 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 170115597
• Molecular Formula: C28H25I2N5O4
• Molecular Weight: 749.35 g/mol
• Exact Mass: 749.00
• IUPAC Name: N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(CNc4ccc(I)cc4I)n(C)c(=O)c(C)c32)c1
• InChI: InChI=1S/C28H25I2N5O4/c1-4-23(36)32-17-6-5-7-19(13-17)34-25-15(2)26(37)33(3)22(14-31-21-11-8-16(29)12-20(21)30)24(25)27(38)35(28(34)39)18-9-10-18/h4-8,11-13,18,31H,1,9-10,14H2,2-3H3,(H,32,36)
• InChIKey: DSTXRERZPATKKD-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.35
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 170115597) is N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(CNc4ccc(I)cc4I)n(C)c(=O)c(C)c32)c1.

What is the InChIKey of N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is DSTXRERZPATKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25I2N5O4/c1-4-23(36)32-17-6-5-7-19(13-17)34-25-15(2)26(37)33(3)22(14-31-21-11-8-16(29)12-20(21)30)24(25)27(38)35(28(34)39)18-9-10-18/h4-8,11-13,18,31H,1,9-10,14H2,2-3H3,(H,32,36).

What are the key properties of N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 749.35 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-[(2,4-diiodoanilino)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 170115597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).