1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea

C20H27N5O — CID 122298783

IUPAC1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)15-7-9-16(10-8-15)23-19(26)24-17-13-21-18(22-14-17)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,26)
InChIKeyFRUWNPHRVJAASJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.41
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea

1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea (PubChem CID 122298783) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
PubChem CID122298783
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)15-7-9-16(10-8-15)23-19(26)24-17-13-21-18(22-14-17)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,26)
InChIKeyFRUWNPHRVJAASJ-UHFFFAOYSA-N
XLogP4.41
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298472
1-(3,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298482
1-(3,5-difluorophenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea
CID 122298481
1-(2,4-dimethylphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 91968079
N-(4-tert-butylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182819
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-(4-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 91968160
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyridine-4-carboxamide
CID 71789978
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-[2-(azepan-1-yl)pyrimidin-5-yl]butanamide
CID 53164766

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea (CID 122298783) is 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea is CC(C)(C)c1ccc(NC(=O)Nc2cnc(N3CCCCC3)nc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
The InChIKey is FRUWNPHRVJAASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2,3)15-7-9-16(10-8-15)23-19(26)24-17-13-21-18(22-14-17)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea?
1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 122298783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).