(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C25H21Cl2N9O2 — CID 126553772

IUPAC(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESO=C(NCCc1ncn[nH]1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C25H21Cl2N9O2/c26-17-6-7-20(36-13-22(27)32-34-36)18(11-17)19-12-24(37)35(15-30-19)21(10-16-4-2-1-3-5-16)25(38)28-9-8-23-29-14-31-33-23/h1-7,11-15,21H,8-10H2,(H,28,38)(H,29,31,33)/t21-/m0/s1
InChIKeyCSBZSKMQSZCXAP-NRFANRHFSA-N
MW550.41 g/mol
LogP3.06
Rot. Bonds9

About (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 126553772) has the molecular formula C25H21Cl2N9O2 and a molecular weight of 550.41 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID126553772
Molecular FormulaC25H21Cl2N9O2
Molecular Weight550.41 g/mol
Exact Mass549.12
IUPAC Name(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESO=C(NCCc1ncn[nH]1)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIInChI=1S/C25H21Cl2N9O2/c26-17-6-7-20(36-13-22(27)32-34-36)18(11-17)19-12-24(37)35(15-30-19)21(10-16-4-2-1-3-5-16)25(38)28-9-8-23-29-14-31-33-23/h1-7,11-15,21H,8-10H2,(H,28,38)(H,29,31,33)/t21-/m0/s1
InChIKeyCSBZSKMQSZCXAP-NRFANRHFSA-N
XLogP3.06
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 126553772) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is O=C(NCCc1ncn[nH]1)[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]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is CSBZSKMQSZCXAP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21Cl2N9O2/c26-17-6-7-20(36-13-22(27)32-34-36)18(11-17)19-12-24(37)35(15-30-19)21(10-16-4-2-1-3-5-16)25(38)28-9-8-23-29-14-31-33-23/h1-7,11-15,21H,8-10H2,(H,28,38)(H,29,31,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 550.41 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 126553772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).