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

C25H28ClN3O3 — CID 21070926

IUPAC4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C25H28ClN3O3/c1-17-23(25(31)32)24(20-11-7-12-21(26)16-20)29(18(2)27-17)14-8-13-28(3)22(30)15-19-9-5-4-6-10-19/h4-7,9-12,16,24H,8,13-15H2,1-3H3,(H,31,32)
InChIKeyIOJRBJHYHQHWQS-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.56
Rot. Bonds8

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

4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 21070926) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid
PubChem CID21070926
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C25H28ClN3O3/c1-17-23(25(31)32)24(20-11-7-12-21(26)16-20)29(18(2)27-17)14-8-13-28(3)22(30)15-19-9-5-4-6-10-19/h4-7,9-12,16,24H,8,13-15H2,1-3H3,(H,31,32)
InChIKeyIOJRBJHYHQHWQS-UHFFFAOYSA-N
XLogP4.56
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid (CID 21070926) is 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(Cl)c2)N1CCCN(C)C(=O)Cc1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid?
The InChIKey is IOJRBJHYHQHWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-17-23(25(31)32)24(20-11-7-12-21(26)16-20)29(18(2)27-17)14-8-13-28(3)22(30)15-19-9-5-4-6-10-19/h4-7,9-12,16,24H,8,13-15H2,1-3H3,(H,31,32).
What are the key properties of 4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-2,6-dimethyl-3-[3-[methyl-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 453.97 g/mol, XLogP of 4.56, 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-(2-phenylacetyl)amino]propyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21070926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).