2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

C18H21N3O4 — CID 70634810

IUPAC2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C#N)C(C(=O)O)(C(C)C)C(N)N1
InChIInChI=1S/C18H21N3O4/c1-9(2)18(17(24)25)14(12-7-5-4-6-11(12)8-19)13(15(22)23)10(3)21-16(18)20/h4-7,9,14,16,21H,20H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWCEFOXAYITVMPN-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.62
Rot. Bonds4

About 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 70634810) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
PubChem CID70634810
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2C#N)C(C(=O)O)(C(C)C)C(N)N1
InChIInChI=1S/C18H21N3O4/c1-9(2)18(17(24)25)14(12-7-5-4-6-11(12)8-19)13(15(22)23)10(3)21-16(18)20/h4-7,9,14,16,21H,20H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyWCEFOXAYITVMPN-UHFFFAOYSA-N
XLogP1.62
TPSA136.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (CID 70634810) is 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2C#N)C(C(=O)O)(C(C)C)C(N)N1.
What is the InChIKey of 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WCEFOXAYITVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-9(2)18(17(24)25)14(12-7-5-4-6-11(12)8-19)13(15(22)23)10(3)21-16(18)20/h4-7,9,14,16,21H,20H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-cyanophenyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70634810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).