dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C25H23N5O5 — CID 168644954

IUPACdimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(C)C(=O)N3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H23N5O5/c1-29-13-16-17(28-25(29)33)10-7-11-18(16)30-21(24(32)35-3)20(23(31)34-2)19(15(12-26)22(30)27)14-8-5-4-6-9-14/h4-11,19H,13,27H2,1-3H3,(H,28,33)
InChIKeyVRRNCSXRHGPVDV-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.56
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644954) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644954
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Namedimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(C)C(=O)N3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H23N5O5/c1-29-13-16-17(28-25(29)33)10-7-11-18(16)30-21(24(32)35-3)20(23(31)34-2)19(15(12-26)22(30)27)14-8-5-4-6-9-14/h4-11,19H,13,27H2,1-3H3,(H,28,33)
InChIKeyVRRNCSXRHGPVDV-UHFFFAOYSA-N
XLogP2.56
TPSA137.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-5-cyano-1-[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645330
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-5-cyano-1-(3-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643983
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-4-phenyl-1-quinolin-8-yl-4H-pyridine-2,3-dicarboxylate
CID 168645607
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644954) is dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc3c2CN(C)C(=O)N3)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VRRNCSXRHGPVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-29-13-16-17(28-25(29)33)10-7-11-18(16)30-21(24(32)35-3)20(23(31)34-2)19(15(12-26)22(30)27)14-8-5-4-6-9-14/h4-11,19H,13,27H2,1-3H3,(H,28,33).
What are the key properties of dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 473.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).