N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide

C28H20Cl2N6O4 — CID 126525297

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C28H20Cl2N6O4/c29-18-6-8-22(36-14-26(30)33-34-36)20(11-18)21-13-27(37)35(15-31-21)23(10-17-4-2-1-3-5-17)28(38)32-19-7-9-24-25(12-19)40-16-39-24/h1-9,11-15,23H,10,16H2,(H,32,38)
InChIKeyGNOLGOXHZRGALA-UHFFFAOYSA-N
MW575.41 g/mol
LogP4.95
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide (PubChem CID 126525297) has the molecular formula C28H20Cl2N6O4 and a molecular weight of 575.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
PubChem CID126525297
Molecular FormulaC28H20Cl2N6O4
Molecular Weight575.41 g/mol
Exact Mass574.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C28H20Cl2N6O4/c29-18-6-8-22(36-14-26(30)33-34-36)20(11-18)21-13-27(37)35(15-31-21)23(10-17-4-2-1-3-5-17)28(38)32-19-7-9-24-25(12-19)40-16-39-24/h1-9,11-15,23H,10,16H2,(H,32,38)
InChIKeyGNOLGOXHZRGALA-UHFFFAOYSA-N
XLogP4.95
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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]-N-(4-imidazol-1-ylphenyl)-3-phenylpropanamide
CID 135288962
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144
(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
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]-3-phenyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]propanamide
CID 126525960
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(1H-indol-4-yl)-3-phenylpropanamide
CID 126553755
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropyl]amino]benzoic acid
CID 175375596
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide (CID 126525297) is N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide is O=C(Nc1ccc2c(c1)OCO2)C(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide?
The InChIKey is GNOLGOXHZRGALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N6O4/c29-18-6-8-22(36-14-26(30)33-34-36)20(11-18)21-13-27(37)35(15-31-21)23(10-17-4-2-1-3-5-17)28(38)32-19-7-9-24-25(12-19)40-16-39-24/h1-9,11-15,23H,10,16H2,(H,32,38).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide has a molecular weight of 575.41 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 126525297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).