(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

C29H26Cl2N6O3 — CID 126553657

IUPAC(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)cc1
InChIInChI=1S/C29H26Cl2N6O3/c1-40-22-10-7-20(8-11-22)16-32-29(39)26(13-19-5-3-2-4-6-19)36-18-33-24(15-28(36)38)23-14-21(30)9-12-25(23)37-17-27(31)34-35-37/h2-12,14-15,17-18,26,34-35H,13,16H2,1H3,(H,32,39)/t26-/m0/s1
InChIKeyPAKVVOKJMQNDAX-SANMLTNESA-N
MW577.47 g/mol
LogP4.54
Rot. Bonds9

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 126553657) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID126553657
Molecular FormulaC29H26Cl2N6O3
Molecular Weight577.47 g/mol
Exact Mass576.14
IUPAC Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)cc1
InChIInChI=1S/C29H26Cl2N6O3/c1-40-22-10-7-20(8-11-22)16-32-29(39)26(13-19-5-3-2-4-6-19)36-18-33-24(15-28(36)38)23-14-21(30)9-12-25(23)37-17-27(31)34-35-37/h2-12,14-15,17-18,26,34-35H,13,16H2,1H3,(H,32,39)/t26-/m0/s1
InChIKeyPAKVVOKJMQNDAX-SANMLTNESA-N
XLogP4.54
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (CID 126553657) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N3C=C(Cl)NN3)cc2=O)cc1.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is PAKVVOKJMQNDAX-SANMLTNESA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-40-22-10-7-20(8-11-22)16-32-29(39)26(13-19-5-3-2-4-6-19)36-18-33-24(15-28(36)38)23-14-21(30)9-12-25(23)37-17-27(31)34-35-37/h2-12,14-15,17-18,26,34-35H,13,16H2,1H3,(H,32,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 577.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 126553657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).