(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one

C23H15Cl2N3O — CID 29012206

IUPAC(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one
SMILESO=C1c2cc3ccccc3nc2N[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1
InChIInChI=1S/C23H15Cl2N3O/c24-15-10-11-17(19(25)13-15)22-27-21-18(12-14-6-4-5-9-20(14)26-21)23(29)28(22)16-7-2-1-3-8-16/h1-13,22H,(H,26,27)/t22-/m0/s1
InChIKeyRTELYPJJOKCFCS-QFIPXVFZSA-N
MW420.30 g/mol
LogP6.31
Rot. Bonds2

About (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one

(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one (PubChem CID 29012206) has the molecular formula C23H15Cl2N3O and a molecular weight of 420.30 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one
PubChem CID29012206
Molecular FormulaC23H15Cl2N3O
Molecular Weight420.30 g/mol
Exact Mass419.06
IUPAC Name(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one
SMILESO=C1c2cc3ccccc3nc2N[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1
InChIInChI=1S/C23H15Cl2N3O/c24-15-10-11-17(19(25)13-15)22-27-21-18(12-14-6-4-5-9-20(14)26-21)23(29)28(22)16-7-2-1-3-8-16/h1-13,22H,(H,26,27)/t22-/m0/s1
InChIKeyRTELYPJJOKCFCS-QFIPXVFZSA-N
XLogP6.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one?
The IUPAC name of (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one (CID 29012206) is (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one is O=C1c2cc3ccccc3nc2N[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one?
The InChIKey is RTELYPJJOKCFCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H15Cl2N3O/c24-15-10-11-17(19(25)13-15)22-27-21-18(12-14-6-4-5-9-20(14)26-21)23(29)28(22)16-7-2-1-3-8-16/h1-13,22H,(H,26,27)/t22-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one?
(2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one has a molecular weight of 420.30 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenyl)-3-phenyl-1,2-dihydropyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 29012206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).