1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea

C20H22N4O — CID 6409923

IUPAC1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1
InChIInChI=1S/C20H22N4O/c1-13-12-16-17(6-5-7-18(16)24-23-13)22-19(25)21-15-10-8-14(9-11-15)20(2,3)4/h5-12H,1-4H3,(H2,21,22,25)
InChIKeyRGEQGYCLPZRNQP-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.88
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea

1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea (PubChem CID 6409923) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea
PubChem CID6409923
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1
InChIInChI=1S/C20H22N4O/c1-13-12-16-17(6-5-7-18(16)24-23-13)22-19(25)21-15-10-8-14(9-11-15)20(2,3)4/h5-12H,1-4H3,(H2,21,22,25)
InChIKeyRGEQGYCLPZRNQP-UHFFFAOYSA-N
XLogP4.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea (CID 6409923) is 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea is Cc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea?
The InChIKey is RGEQGYCLPZRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-12-16-17(6-5-7-18(16)24-23-13)22-19(25)21-15-10-8-14(9-11-15)20(2,3)4/h5-12H,1-4H3,(H2,21,22,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea?
1-(4-tert-butylphenyl)-3-(3-methylcinnolin-5-yl)urea has a molecular weight of 334.42 g/mol, XLogP of 4.88, 2 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-(3-methylcinnolin-5-yl)urea is sourced from PubChem (CID 6409923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).