1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C23H16Cl2N8O3 — CID 171409350

IUPAC1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1Cl)c1ncnn1-c1ncccn1
InChIInChI=1S/C23H16Cl2N8O3/c1-12(19-28-11-29-33(19)22-26-7-4-8-27-22)30-23(36)31-17-10-18(16(25)9-15(17)24)32-20(34)13-5-2-3-6-14(13)21(32)35/h2-12H,1H3,(H2,30,31,36)/t12-/m0/s1
InChIKeySTGAQDRQILNSSD-LBPRGKRZSA-N
MW523.34 g/mol
LogP4.05
Rot. Bonds5

About 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409350) has the molecular formula C23H16Cl2N8O3 and a molecular weight of 523.34 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409350
Molecular FormulaC23H16Cl2N8O3
Molecular Weight523.34 g/mol
Exact Mass522.07
IUPAC Name1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1Cl)c1ncnn1-c1ncccn1
InChIInChI=1S/C23H16Cl2N8O3/c1-12(19-28-11-29-33(19)22-26-7-4-8-27-22)30-23(36)31-17-10-18(16(25)9-15(17)24)32-20(34)13-5-2-3-6-14(13)21(32)35/h2-12H,1H3,(H2,30,31,36)/t12-/m0/s1
InChIKeySTGAQDRQILNSSD-LBPRGKRZSA-N
XLogP4.05
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-[2,5-dichloro-4-(methylsulfamoyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221977
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222034
methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate
CID 174221931
1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221954
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409350) is 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1Cl)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is STGAQDRQILNSSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16Cl2N8O3/c1-12(19-28-11-29-33(19)22-26-7-4-8-27-22)30-23(36)31-17-10-18(16(25)9-15(17)24)32-20(34)13-5-2-3-6-14(13)21(32)35/h2-12H,1H3,(H2,30,31,36)/t12-/m0/s1.
What are the key properties of 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 523.34 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).