2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C28H26N6O4 — CID 144543729

IUPAC2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C23H20N2O2.C5H6N4O2/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-3-2(4(10)11)1-8-5(7)9-3/h4-15H,3H2,1-2H3;1H,(H,10,11)(H4,6,7,8,9)
InChIKeyQFEQXAWYPRTWCF-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.96
Rot. Bonds5

About 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 144543729) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID144543729
Molecular FormulaC28H26N6O4
Molecular Weight510.55 g/mol
Exact Mass510.20
IUPAC Name2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(C(=O)O)c(N)n1
InChIInChI=1S/C23H20N2O2.C5H6N4O2/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-3-2(4(10)11)1-8-5(7)9-3/h4-15H,3H2,1-2H3;1H,(H,10,11)(H4,6,7,8,9)
InChIKeyQFEQXAWYPRTWCF-UHFFFAOYSA-N
XLogP3.96
TPSA159.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543993
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
2-amino-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493920
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824443
2-amino-N-(2-hydroxyethyl)-4-[[(1S)-1-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 118493925
3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060360
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808

Frequently Asked Questions

What is the IUPAC name of 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 144543729) is 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is CCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(C(=O)O)c(N)n1.
What is the InChIKey of 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is QFEQXAWYPRTWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2.C5H6N4O2/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;6-3-2(4(10)11)1-8-5(7)9-3/h4-15H,3H2,1-2H3;1H,(H,10,11)(H4,6,7,8,9).
What are the key properties of 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 510.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).