1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea

C16H18ClN3O — CID 108884932

IUPAC1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H18ClN3O/c1-16(2,3)11-4-6-13(7-5-11)19-15(21)20-14-10-12(17)8-9-18-14/h4-10H,1-3H3,(H2,18,19,20,21)
InChIKeyVXDXGWHPJIRWBV-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.68
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea

1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea (PubChem CID 108884932) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea
PubChem CID108884932
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C16H18ClN3O/c1-16(2,3)11-4-6-13(7-5-11)19-15(21)20-14-10-12(17)8-9-18-14/h4-10H,1-3H3,(H2,18,19,20,21)
InChIKeyVXDXGWHPJIRWBV-UHFFFAOYSA-N
XLogP4.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-pyridinyl)-3-(4-methylphenyl)urea
CID 108866515
1-(4-tert-butylphenyl)-3-(4-methyl-2-pyridinyl)urea
CID 108884892
1-(4-chloro-2-pyridinyl)-3-pyridin-2-ylurea
CID 108894678
1-(4-chloro-2-pyridinyl)-3-pyrazin-2-ylurea
CID 108893898
1-(4-tert-butylphenyl)-3-(5-methyl-2-pyridinyl)urea
CID 108884929
3-amino-N-(4-chloro-2-pyridinyl)-2,2,3-trimethylbutanamide
CID 114052264
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
N-(4-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115968525
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
1-(3-chloro-4-fluorophenyl)-3-(4-methyl-2-pyridinyl)urea
CID 970486
1-(4-tert-butylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108884862
N-(4-chloro-2-pyridinyl)-2-hydroxyacetamide
CID 83768276

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea (CID 108884932) is 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea is CC(C)(C)c1ccc(NC(=O)Nc2cc(Cl)ccn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea?
The InChIKey is VXDXGWHPJIRWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-16(2,3)11-4-6-13(7-5-11)19-15(21)20-14-10-12(17)8-9-18-14/h4-10H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea?
1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea has a molecular weight of 303.79 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-chloro-2-pyridinyl)urea is sourced from PubChem (CID 108884932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).