6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one

C30H21Cl2N7O2 — CID 159194363

IUPAC6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one
SMILESO=C(Cc1ccc2nccnc2c1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C30H21Cl2N7O2/c31-21-7-9-26(39-17-29(32)36-37-39)22(15-21)24-16-30(41)38(18-35-24)27(13-19-4-2-1-3-5-19)28(40)14-20-6-8-23-25(12-20)34-11-10-33-23/h1-12,15-18,27H,13-14H2/t27-/m0/s1
InChIKeyKOMAKWNLMVJBDZ-MHZLTWQESA-N
MW582.45 g/mol
LogP5.34
Rot. Bonds8

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one (PubChem CID 159194363) has the molecular formula C30H21Cl2N7O2 and a molecular weight of 582.45 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one
PubChem CID159194363
Molecular FormulaC30H21Cl2N7O2
Molecular Weight582.45 g/mol
Exact Mass581.11
IUPAC Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one
SMILESO=C(Cc1ccc2nccnc2c1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C30H21Cl2N7O2/c31-21-7-9-26(39-17-29(32)36-37-39)22(15-21)24-16-30(41)38(18-35-24)27(13-19-4-2-1-3-5-19)28(40)14-20-6-8-23-25(12-20)34-11-10-33-23/h1-12,15-18,27H,13-14H2/t27-/m0/s1
InChIKeyKOMAKWNLMVJBDZ-MHZLTWQESA-N
XLogP5.34
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 126554653
4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
CID 135288957
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-5-(1-methylpyrrolidin-3-yl)-3-oxo-1-phenylpentan-2-yl]pyrimidin-4-one
CID 149070585
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126525297
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(4-imidazol-1-ylphenyl)-3-phenylpropanamide
CID 135288962
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
CID 135296835
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
CID 126525960
2-[3-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]pyrazol-1-yl]acetic acid
CID 138704955
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
CID 175375596
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one?
The IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one (CID 159194363) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one is O=C(Cc1ccc2nccnc2c1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one?
The InChIKey is KOMAKWNLMVJBDZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H21Cl2N7O2/c31-21-7-9-26(39-17-29(32)36-37-39)22(15-21)24-16-30(41)38(18-35-24)27(13-19-4-2-1-3-5-19)28(40)14-20-6-8-23-25(12-20)34-11-10-33-23/h1-12,15-18,27H,13-14H2/t27-/m0/s1.
What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one?
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one has a molecular weight of 582.45 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-3-oxo-1-phenyl-4-quinoxalin-6-ylbutan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 159194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).