1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea

C17H22N4O — CID 91813349

IUPAC1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCc2cncnc2)cc1
InChIInChI=1S/C17H22N4O/c1-17(2,3)14-4-6-15(7-5-14)21-16(22)20-9-8-13-10-18-12-19-11-13/h4-7,10-12H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyCRQXLZIAHSJJCS-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.14
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea

1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea (PubChem CID 91813349) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea
PubChem CID91813349
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCc2cncnc2)cc1
InChIInChI=1S/C17H22N4O/c1-17(2,3)14-4-6-15(7-5-14)21-16(22)20-9-8-13-10-18-12-19-11-13/h4-7,10-12H,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyCRQXLZIAHSJJCS-UHFFFAOYSA-N
XLogP3.14
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(furan-3-yl)ethyl]urea
CID 90558553
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
1-(4-tert-butylphenyl)-3-(chloromethyl)urea
CID 142021832
N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]formamide
CID 108884840
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea (CID 91813349) is 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea is CC(C)(C)c1ccc(NC(=O)NCCc2cncnc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea?
The InChIKey is CRQXLZIAHSJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-17(2,3)14-4-6-15(7-5-14)21-16(22)20-9-8-13-10-18-12-19-11-13/h4-7,10-12H,8-9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea?
1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea has a molecular weight of 298.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-pyrimidin-5-ylethyl)urea is sourced from PubChem (CID 91813349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).