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

C28H28Cl2N6O2 — CID 149070585

IUPAC6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-5-(1-methylpyrrolidin-3-yl)-3-oxo-1-phenylpentan-2-yl]pyrimidin-4-one
SMILESCN1CCC(CCC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)C1
InChIInChI=1S/C28H28Cl2N6O2/c1-34-12-11-20(16-34)7-10-26(37)25(13-19-5-3-2-4-6-19)35-18-31-23(15-28(35)38)22-14-21(29)8-9-24(22)36-17-27(30)32-33-36/h2-6,8-9,14-15,17-18,20,25H,7,10-13,16H2,1H3/t20?,25-/m0/s1
InChIKeyQNSDYXJRMZKPPU-KUXBLMNESA-N
MW551.48 g/mol
LogP4.88
Rot. Bonds9

About 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

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 (PubChem CID 149070585) has the molecular formula C28H28Cl2N6O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-5-(1-methylpyrrolidin-3-yl)-3-oxo-1-phenylpentan-2-yl]pyrimidin-4-one
PubChem CID149070585
Molecular FormulaC28H28Cl2N6O2
Molecular Weight551.48 g/mol
Exact Mass550.17
IUPAC Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-5-(1-methylpyrrolidin-3-yl)-3-oxo-1-phenylpentan-2-yl]pyrimidin-4-one
SMILESCN1CCC(CCC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)C1
InChIInChI=1S/C28H28Cl2N6O2/c1-34-12-11-20(16-34)7-10-26(37)25(13-19-5-3-2-4-6-19)35-18-31-23(15-28(35)38)22-14-21(29)8-9-24(22)36-17-27(30)32-33-36/h2-6,8-9,14-15,17-18,20,25H,7,10-13,16H2,1H3/t20?,25-/m0/s1
InChIKeyQNSDYXJRMZKPPU-KUXBLMNESA-N
XLogP4.88
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 126554653
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
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
CID 135288957
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 126553925
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
N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126525297
(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-[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
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(4-imidazol-1-ylphenyl)-3-phenylpropanamide
CID 135288962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(CCC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)C1.
What is the InChIKey of 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?
The InChIKey is QNSDYXJRMZKPPU-KUXBLMNESA-N. The full InChI is InChI=1S/C28H28Cl2N6O2/c1-34-12-11-20(16-34)7-10-26(37)25(13-19-5-3-2-4-6-19)35-18-31-23(15-28(35)38)22-14-21(29)8-9-24(22)36-17-27(30)32-33-36/h2-6,8-9,14-15,17-18,20,25H,7,10-13,16H2,1H3/t20?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 551.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149070585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).