5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

C25H24ClN5O5 — CID 67665925

IUPAC5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(C(=CCc2cnc(N)nc2N)c2cccc3[nH]cc(C(=O)O)c(=O)c23)c1OC.Cl
InChIInChI=1S/C25H23N5O5.ClH/c1-34-19-8-4-6-16(22(19)35-2)14(10-9-13-11-29-25(27)30-23(13)26)15-5-3-7-18-20(15)21(31)17(12-28-18)24(32)33;/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,32,33)(H4,26,27,29,30);1H
InChIKeySNCYJQWELYNESE-UHFFFAOYSA-N
MW509.95 g/mol
LogP3.29
Rot. Bonds7

About 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride

5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (PubChem CID 67665925) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
PubChem CID67665925
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride
SMILESCOc1cccc(C(=CCc2cnc(N)nc2N)c2cccc3[nH]cc(C(=O)O)c(=O)c23)c1OC.Cl
InChIInChI=1S/C25H23N5O5.ClH/c1-34-19-8-4-6-16(22(19)35-2)14(10-9-13-11-29-25(27)30-23(13)26)15-5-3-7-18-20(15)21(31)17(12-28-18)24(32)33;/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,32,33)(H4,26,27,29,30);1H
InChIKeySNCYJQWELYNESE-UHFFFAOYSA-N
XLogP3.29
TPSA166.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride (CID 67665925) is 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is COc1cccc(C(=CCc2cnc(N)nc2N)c2cccc3[nH]cc(C(=O)O)c(=O)c23)c1OC.Cl.
What is the InChIKey of 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
The InChIKey is SNCYJQWELYNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5.ClH/c1-34-19-8-4-6-16(22(19)35-2)14(10-9-13-11-29-25(27)30-23(13)26)15-5-3-7-18-20(15)21(31)17(12-28-18)24(32)33;/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,32,33)(H4,26,27,29,30);1H.
What are the key properties of 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride?
5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride has a molecular weight of 509.95 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-diaminopyrimidin-5-yl)-1-(2,3-dimethoxyphenyl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67665925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).