1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C17H18ClN7O3 — CID 174221871

IUPAC1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1OC
InChIInChI=1S/C17H18ClN7O3/c1-10(15-21-9-22-25(15)16-19-5-4-6-20-16)23-17(26)24-12-8-14(28-3)13(27-2)7-11(12)18/h4-10H,1-3H3,(H2,23,24,26)
InChIKeyGAGKCMOOAOIXLJ-UHFFFAOYSA-N
MW403.83 g/mol
LogP2.61
Rot. Bonds6

About 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 174221871) has the molecular formula C17H18ClN7O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID174221871
Molecular FormulaC17H18ClN7O3
Molecular Weight403.83 g/mol
Exact Mass403.12
IUPAC Name1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1OC
InChIInChI=1S/C17H18ClN7O3/c1-10(15-21-9-22-25(15)16-19-5-4-6-20-16)23-17(26)24-12-8-14(28-3)13(27-2)7-11(12)18/h4-10H,1-3H3,(H2,23,24,26)
InChIKeyGAGKCMOOAOIXLJ-UHFFFAOYSA-N
XLogP2.61
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599
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-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-(5-chloro-2-fluoro-4-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409596
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
methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 171409450
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 174221871) is 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is COc1cc(Cl)c(NC(=O)NC(C)c2ncnn2-c2ncccn2)cc1OC.
What is the InChIKey of 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is GAGKCMOOAOIXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O3/c1-10(15-21-9-22-25(15)16-19-5-4-6-20-16)23-17(26)24-12-8-14(28-3)13(27-2)7-11(12)18/h4-10H,1-3H3,(H2,23,24,26).
What are the key properties of 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 403.83 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 174221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).