4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid

C26H28ClN3O3 — CID 21070924

IUPAC4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28ClN3O3/c1-18-24(26(32)33)25(21-11-7-12-22(27)17-21)30(19(2)28-18)16-8-15-29(3)23(31)14-13-20-9-5-4-6-10-20/h4-7,9-14,17,25H,8,15-16H2,1-3H3,(H,32,33)/b14-13+
InChIKeyHHDBXMNOYBCJBZ-BUHFOSPRSA-N
MW465.98 g/mol
LogP5.04
Rot. Bonds8

About 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 21070924) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid
PubChem CID21070924
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28ClN3O3/c1-18-24(26(32)33)25(21-11-7-12-22(27)17-21)30(19(2)28-18)16-8-15-29(3)23(31)14-13-20-9-5-4-6-10-20/h4-7,9-14,17,25H,8,15-16H2,1-3H3,(H,32,33)/b14-13+
InChIKeyHHDBXMNOYBCJBZ-BUHFOSPRSA-N
XLogP5.04
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid (CID 21070924) is 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The InChIKey is HHDBXMNOYBCJBZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-18-24(26(32)33)25(21-11-7-12-22(27)17-21)30(19(2)28-18)16-8-15-29(3)23(31)14-13-20-9-5-4-6-10-20/h4-7,9-14,17,25H,8,15-16H2,1-3H3,(H,32,33)/b14-13+.
What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 465.98 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21070924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).