1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C14H12ClIN8O — CID 174221954

IUPAC1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cnc(Cl)cc1I)c1ncnn1-c1ncccn1
InChIInChI=1S/C14H12ClIN8O/c1-8(12-20-7-21-24(12)13-17-3-2-4-18-13)22-14(25)23-10-6-19-11(15)5-9(10)16/h2-8H,1H3,(H2,22,23,25)
InChIKeyFEOGOGOVTQFKDP-UHFFFAOYSA-N
MW470.66 g/mol
LogP2.59
Rot. Bonds4

About 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221954) has the molecular formula C14H12ClIN8O and a molecular weight of 470.66 g/mol. Its IUPAC name is 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174221954
Molecular FormulaC14H12ClIN8O
Molecular Weight470.66 g/mol
Exact Mass469.99
IUPAC Name1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)Nc1cnc(Cl)cc1I)c1ncnn1-c1ncccn1
InChIInChI=1S/C14H12ClIN8O/c1-8(12-20-7-21-24(12)13-17-3-2-4-18-13)22-14(25)23-10-6-19-11(15)5-9(10)16/h2-8H,1H3,(H2,22,23,25)
InChIKeyFEOGOGOVTQFKDP-UHFFFAOYSA-N
XLogP2.59
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
1-(4-chloro-2-iodo-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409487
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-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221857
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 171409450
1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221954) is 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)Nc1cnc(Cl)cc1I)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is FEOGOGOVTQFKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN8O/c1-8(12-20-7-21-24(12)13-17-3-2-4-18-13)22-14(25)23-10-6-19-11(15)5-9(10)16/h2-8H,1H3,(H2,22,23,25).
What are the key properties of 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 470.66 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-iodo-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).