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

C23H20Cl2N6O3 — CID 126554653

IUPAC(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
SMILESO=C(NCCO)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C23H20Cl2N6O3/c24-16-6-7-19(31-13-21(25)28-29-31)17(11-16)18-12-22(33)30(14-27-18)20(23(34)26-8-9-32)10-15-4-2-1-3-5-15/h1-7,11-14,20,32H,8-10H2,(H,26,34)/t20-/m0/s1
InChIKeyRZMLVXWPDMIYPL-FQEVSTJZSA-N
MW499.36 g/mol
LogP2.69
Rot. Bonds8

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

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide (PubChem CID 126554653) has the molecular formula C23H20Cl2N6O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
PubChem CID126554653
Molecular FormulaC23H20Cl2N6O3
Molecular Weight499.36 g/mol
Exact Mass498.10
IUPAC Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
SMILESO=C(NCCO)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C23H20Cl2N6O3/c24-16-6-7-19(31-13-21(25)28-29-31)17(11-16)18-12-22(33)30(14-27-18)20(23(34)26-8-9-32)10-15-4-2-1-3-5-15/h1-7,11-14,20,32H,8-10H2,(H,26,34)/t20-/m0/s1
InChIKeyRZMLVXWPDMIYPL-FQEVSTJZSA-N
XLogP2.69
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 135288645
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
CID 135288957
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144
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
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-(1H-indol-4-yl)-3-phenylpropanamide
CID 126553755
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide (CID 126554653) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide is O=C(NCCO)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide?
The InChIKey is RZMLVXWPDMIYPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3/c24-16-6-7-19(31-13-21(25)28-29-31)17(11-16)18-12-22(33)30(14-27-18)20(23(34)26-8-9-32)10-15-4-2-1-3-5-15/h1-7,11-14,20,32H,8-10H2,(H,26,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide?
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide has a molecular weight of 499.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 126554653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).