5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid

C19H21N3O2 — CID 164589506

IUPAC5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCN1CC(c2ccccc2)=CN/C1=N\C1(C)C=CC=C(C(=O)O)C1
InChIInChI=1S/C19H21N3O2/c1-19(10-6-9-15(11-19)17(23)24)21-18-20-12-16(13-22(18)2)14-7-4-3-5-8-14/h3-10,12H,11,13H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyUWKAMJWZLJLJLB-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.65
Rot. Bonds3

About 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid

5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 164589506) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID164589506
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCN1CC(c2ccccc2)=CN/C1=N\C1(C)C=CC=C(C(=O)O)C1
InChIInChI=1S/C19H21N3O2/c1-19(10-6-9-15(11-19)17(23)24)21-18-20-12-16(13-22(18)2)14-7-4-3-5-8-14/h3-10,12H,11,13H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyUWKAMJWZLJLJLB-UHFFFAOYSA-N
XLogP2.65
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid (CID 164589506) is 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid is CN1CC(c2ccccc2)=CN/C1=N\C1(C)C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is UWKAMJWZLJLJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(10-6-9-15(11-19)17(23)24)21-18-20-12-16(13-22(18)2)14-7-4-3-5-8-14/h3-10,12H,11,13H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid?
5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(3-methyl-5-phenyl-1,4-dihydropyrimidin-2-ylidene)amino]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 164589506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).