4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide

C28H30N6O4 — CID 161334254

IUPAC4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide
SMILESCc1ncnc(C)c1C(=O)O.NC(=O)c1ccc(CN(Cc2cnco2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C21H22N4O2.C7H8N2O2/c22-21(26)17-8-6-15(7-9-17)12-25(13-18-11-23-14-27-18)19-5-1-3-16-4-2-10-24-20(16)19;1-4-6(7(10)11)5(2)9-3-8-4/h2,4,6-11,14,19H,1,3,5,12-13H2,(H2,22,26);3H,1-2H3,(H,10,11)
InChIKeyVLUYYCWDIMYMFR-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.04
Rot. Bonds7

About 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide

4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide (PubChem CID 161334254) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide.

Molecular Properties

Compound Name4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide
PubChem CID161334254
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide
SMILESCc1ncnc(C)c1C(=O)O.NC(=O)c1ccc(CN(Cc2cnco2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C21H22N4O2.C7H8N2O2/c22-21(26)17-8-6-15(7-9-17)12-25(13-18-11-23-14-27-18)19-5-1-3-16-4-2-10-24-20(16)19;1-4-6(7(10)11)5(2)9-3-8-4/h2,4,6-11,14,19H,1,3,5,12-13H2,(H2,22,26);3H,1-2H3,(H,10,11)
InChIKeyVLUYYCWDIMYMFR-UHFFFAOYSA-N
XLogP4.04
TPSA148.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide 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 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide?
The IUPAC name of 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide (CID 161334254) is 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide.
What is the SMILES notation for 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide?
The canonical SMILES for 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide is Cc1ncnc(C)c1C(=O)O.NC(=O)c1ccc(CN(Cc2cnco2)C2CCCc3cccnc32)cc1.
What is the InChIKey of 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide?
The InChIKey is VLUYYCWDIMYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C7H8N2O2/c22-21(26)17-8-6-15(7-9-17)12-25(13-18-11-23-14-27-18)19-5-1-3-16-4-2-10-24-20(16)19;1-4-6(7(10)11)5(2)9-3-8-4/h2,4,6-11,14,19H,1,3,5,12-13H2,(H2,22,26);3H,1-2H3,(H,10,11).
What are the key properties of 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide?
4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide has a molecular weight of 514.59 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyrimidine-5-carboxylic acid;4-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzamide is sourced from PubChem (CID 161334254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).