5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate

C25H36FN5O6S — CID 170602155

IUPAC5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate
SMILESCC.CNSO.Cc1ccc(-n2c(=O)[nH]c(=O)c3c(Oc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1.O.[H][H].[H][H]
InChIInChI=1S/C22H19FN4O4.C2H6.CH5NOS.H2O.2H2/c1-11-7-8-16(15(23)9-11)27-20-17(19(28)25-22(27)30)18(12(2)21(29)26(20)3)31-14-6-4-5-13(24)10-14;1-2;1-2-4-3;;;/h4-10H,24H2,1-3H3,(H,25,28,30);1-2H3;2-3H,1H3;1H2;2*1H
InChIKeyRPUUWYWNTZMCMZ-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.53
Rot. Bonds4

About 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate

5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate (PubChem CID 170602155) has the molecular formula C25H36FN5O6S and a molecular weight of 553.66 g/mol. Its IUPAC name is 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate
PubChem CID170602155
Molecular FormulaC25H36FN5O6S
Molecular Weight553.66 g/mol
Exact Mass553.24
IUPAC Name5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate
SMILESCC.CNSO.Cc1ccc(-n2c(=O)[nH]c(=O)c3c(Oc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1.O.[H][H].[H][H]
InChIInChI=1S/C22H19FN4O4.C2H6.CH5NOS.H2O.2H2/c1-11-7-8-16(15(23)9-11)27-20-17(19(28)25-22(27)30)18(12(2)21(29)26(20)3)31-14-6-4-5-13(24)10-14;1-2;1-2-4-3;;;/h4-10H,24H2,1-3H3,(H,25,28,30);1-2H3;2-3H,1H3;1H2;2*1H
InChIKeyRPUUWYWNTZMCMZ-UHFFFAOYSA-N
XLogP3.53
TPSA175.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate with MolForge

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Related Compounds

4-(3-aminophenoxy)-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane;methanethiol
CID 170602166
5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144822
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 170386815
5-fluoro-1-(2-fluoro-4-methylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 112599069
1-(2-fluoro-4-iodophenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 166081178
1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152782
[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
CID 166081012
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152648
ethane;1-(2-fluoro-4-methylphenyl)-5-hydroxy-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 144833106
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 166081161
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144816
2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide
CID 145027541

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate?
The IUPAC name of 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate (CID 170602155) is 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate.
What is the SMILES notation for 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate?
The canonical SMILES for 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate is CC.CNSO.Cc1ccc(-n2c(=O)[nH]c(=O)c3c(Oc4cccc(N)c4)c(C)c(=O)n(C)c32)c(F)c1.O.[H][H].[H][H].
What is the InChIKey of 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate?
The InChIKey is RPUUWYWNTZMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4.C2H6.CH5NOS.H2O.2H2/c1-11-7-8-16(15(23)9-11)27-20-17(19(28)25-22(27)30)18(12(2)21(29)26(20)3)31-14-6-4-5-13(24)10-14;1-2;1-2-4-3;;;/h4-10H,24H2,1-3H3,(H,25,28,30);1-2H3;2-3H,1H3;1H2;2*1H.
What are the key properties of 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate?
5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate has a molecular weight of 553.66 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenoxy)-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione;ethane;N-hydroxysulfanylmethanamine;molecular hydrogen;hydrate is sourced from PubChem (CID 170602155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).