(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

C32H30ClN5O4 — CID 59184746

About (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile

(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (PubChem CID 59184746) has the molecular formula C32H30ClN5O4 and a molecular weight of 584.08 g/mol. Its IUPAC name is (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
• PubChem CID: 59184746
• Molecular Formula: C32H30ClN5O4
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.20
• IUPAC Name: (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile
• SMILES: COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1
• InChI: InChI=1S/C32H30ClN5O4/c1-19(2)28-29(30(39)24-13-20(3)12-22(14-24)6-5-11-34)38(32(41)37-31(28)40)18-23-15-26(33)36-27(16-23)35-17-21-7-9-25(42-4)10-8-21/h5-10,12-16,19H,17-18H2,1-4H3,(H,35,36)(H,37,40,41)/b6-5+
• InChIKey: JMBKDCAYQBJSOC-AATRIKPKSA-N
• XLogP: 5.45
• TPSA: 129.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile (CID 59184746) is (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(/C=C/C#N)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.

What is the InChIKey of (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?

The InChIKey is JMBKDCAYQBJSOC-AATRIKPKSA-N. The full InChI is InChI=1S/C32H30ClN5O4/c1-19(2)28-29(30(39)24-13-20(3)12-22(14-24)6-5-11-34)38(32(41)37-31(28)40)18-23-15-26(33)36-27(16-23)35-17-21-7-9-25(42-4)10-8-21/h5-10,12-16,19H,17-18H2,1-4H3,(H,35,36)(H,37,40,41)/b6-5+.

What are the key properties of (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile?

(E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 584.08 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[3-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 59184746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).