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

C17H18ClN7O — CID 171409602

IUPAC1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(C)cc1Cl
InChIInChI=1S/C17H18ClN7O/c1-10-8-14(11(2)7-13(10)18)24-17(26)23-12(3)15-21-9-22-25(15)16-19-5-4-6-20-16/h4-9,12H,1-3H3,(H2,23,24,26)/t12-/m0/s1
InChIKeyHOYITSYFBFVBGX-LBPRGKRZSA-N
MW371.83 g/mol
LogP3.21
Rot. Bonds4

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

1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409602) has the molecular formula C17H18ClN7O and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409602
Molecular FormulaC17H18ClN7O
Molecular Weight371.83 g/mol
Exact Mass371.13
IUPAC Name1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(C)cc1Cl
InChIInChI=1S/C17H18ClN7O/c1-10-8-14(11(2)7-13(10)18)24-17(26)23-12(3)15-21-9-22-25(15)16-19-5-4-6-20-16/h4-9,12H,1-3H3,(H2,23,24,26)/t12-/m0/s1
InChIKeyHOYITSYFBFVBGX-LBPRGKRZSA-N
XLogP3.21
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(6-chloro-4-methyl-3-pyridinyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221869
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409301
1-(4-bromo-2-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409395
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409261
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-[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-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409602) is 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is Cc1cc(NC(=O)N[C@@H](C)c2ncnn2-c2ncccn2)c(C)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HOYITSYFBFVBGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN7O/c1-10-8-14(11(2)7-13(10)18)24-17(26)23-12(3)15-21-9-22-25(15)16-19-5-4-6-20-16/h4-9,12H,1-3H3,(H2,23,24,26)/t12-/m0/s1.
What are the key properties of 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 371.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).