5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride

C24H24ClN5O4 — CID 67665705

IUPAC5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride
SMILESCCn1c(OC)c(C(=O)O)c(=O)c2c(Cc3cnc(N)nc3N)c(-c3ccccc3)ccc21.Cl
InChIInChI=1S/C24H23N5O4.ClH/c1-3-29-17-10-9-15(13-7-5-4-6-8-13)16(11-14-12-27-24(26)28-21(14)25)18(17)20(30)19(23(31)32)22(29)33-2;/h4-10,12H,3,11H2,1-2H3,(H,31,32)(H4,25,26,27,28);1H
InChIKeyLAJWGCWRPXEKQN-UHFFFAOYSA-N
MW481.94 g/mol
LogP3.36
Rot. Bonds6

About 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride

5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67665705) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride
PubChem CID67665705
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride
SMILESCCn1c(OC)c(C(=O)O)c(=O)c2c(Cc3cnc(N)nc3N)c(-c3ccccc3)ccc21.Cl
InChIInChI=1S/C24H23N5O4.ClH/c1-3-29-17-10-9-15(13-7-5-4-6-8-13)16(11-14-12-27-24(26)28-21(14)25)18(17)20(30)19(23(31)32)22(29)33-2;/h4-10,12H,3,11H2,1-2H3,(H,31,32)(H4,25,26,27,28);1H
InChIKeyLAJWGCWRPXEKQN-UHFFFAOYSA-N
XLogP3.36
TPSA146.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride (CID 67665705) is 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride is CCn1c(OC)c(C(=O)O)c(=O)c2c(Cc3cnc(N)nc3N)c(-c3ccccc3)ccc21.Cl.
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is LAJWGCWRPXEKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4.ClH/c1-3-29-17-10-9-15(13-7-5-4-6-8-13)16(11-14-12-27-24(26)28-21(14)25)18(17)20(30)19(23(31)32)22(29)33-2;/h4-10,12H,3,11H2,1-2H3,(H,31,32)(H4,25,26,27,28);1H.
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride?
5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 481.94 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)methyl]-1-ethyl-2-methoxy-4-oxo-6-phenylquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67665705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).