8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

C21H24ClF3N4O4 — CID 11202623

IUPAC8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCNc1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23ClN4O2.C2HF3O2/c1-4-5-8-21-15-9-12(2)22-19-18(15)23-17(25)11-24(19)16-7-6-13(26-3)10-14(16)20;3-2(4,5)1(6)7/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,21,22)(H,23,25);(H,6,7)
InChIKeyPGKYRFJCGUSSLR-UHFFFAOYSA-N
MW488.89 g/mol
LogP4.99
Rot. Bonds6

About 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11202623) has the molecular formula C21H24ClF3N4O4 and a molecular weight of 488.89 g/mol. Its IUPAC name is 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID11202623
Molecular FormulaC21H24ClF3N4O4
Molecular Weight488.89 g/mol
Exact Mass488.14
IUPAC Name8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCNc1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23ClN4O2.C2HF3O2/c1-4-5-8-21-15-9-12(2)22-19-18(15)23-17(25)11-24(19)16-7-6-13(26-3)10-14(16)20;3-2(4,5)1(6)7/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,21,22)(H,23,25);(H,6,7)
InChIKeyPGKYRFJCGUSSLR-UHFFFAOYSA-N
XLogP4.99
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.89
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[Butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11420977
8-[Butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11785948
8-[Butyl(ethyl)amino]-4-(6-methoxy-2-methyl-3-pyridinyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 11181032
4-(2-Chloro-5-fluoro-4-methoxy-phenyl)-8-(ethyl-isopropyl-amino)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 11211931
4-(2-Chloro-4-methoxyphenyl)-8-(ethylamino)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11431118
1-(2-Chloro-4-methoxyphenyl)-3-[[6-(dimethylamino)-2-pyridinyl]methyl]urea
CID 75435298
2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11710780
7-(2-Chlorophenyl)-3-(4-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029578
6-chloro-4-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 57941079
4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 170347436
7-Chloro-1-methyl-4-[4-[4-(trifluoromethoxy)anilino]cyclohexyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 170347442
8-(Butyl-ethyl-amino)-4-(2-chloro-5-fluoro-4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one; TFA
CID 9931946

Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 11202623) is 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is CCCCNc1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PGKYRFJCGUSSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2.C2HF3O2/c1-4-5-8-21-15-9-12(2)22-19-18(15)23-17(25)11-24(19)16-7-6-13(26-3)10-14(16)20;3-2(4,5)1(6)7/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,21,22)(H,23,25);(H,6,7).
What are the key properties of 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 488.89 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11202623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).