2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

C31H37ClN6O2 — CID 144543773

IUPAC2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCC.CC.CCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.Cc1cnc(Cl)nc1N
InChIInChI=1S/C22H19N3O2.C5H6ClN3.2C2H6/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;1-3-2-8-5(6)9-4(3)7;2*1-2/h4-14H,3H2,1-2H3;2H,1H3,(H2,7,8,9);2*1-2H3
InChIKeyHIKXWAIKLABQLF-UHFFFAOYSA-N
MW561.13 g/mol
LogP7.09
Rot. Bonds4

About 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one

2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 144543773) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
PubChem CID144543773
Molecular FormulaC31H37ClN6O2
Molecular Weight561.13 g/mol
Exact Mass560.27
IUPAC Name2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
SMILESCC.CC.CCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.Cc1cnc(Cl)nc1N
InChIInChI=1S/C22H19N3O2.C5H6ClN3.2C2H6/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;1-3-2-8-5(6)9-4(3)7;2*1-2/h4-14H,3H2,1-2H3;2H,1H3,(H2,7,8,9);2*1-2H3
InChIKeyHIKXWAIKLABQLF-UHFFFAOYSA-N
XLogP7.09
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.13
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
3-[2-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 89422697
8-(3-chlorophenyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 71291771
3-[2-[(2-amino-5-iodopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 71283716
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
8-[3-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144514912
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543993
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
3-ethyl-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;pyrido[3,2-d]pyrimidine-2,4-diamine
CID 144514840

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one (CID 144543773) is 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is CC.CC.CCc1cc2cccc(-c3cnc(OC)nc3)c2c(=O)n1-c1ccccc1.Cc1cnc(Cl)nc1N.
What is the InChIKey of 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is HIKXWAIKLABQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C5H6ClN3.2C2H6/c1-3-17-12-15-8-7-11-19(16-13-23-22(27-2)24-14-16)20(15)21(26)25(17)18-9-5-4-6-10-18;1-3-2-8-5(6)9-4(3)7;2*1-2/h4-14H,3H2,1-2H3;2H,1H3,(H2,7,8,9);2*1-2H3.
What are the key properties of 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one?
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 561.13 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).