1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea

C17H14Cl2N4O — CID 10406258

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(Cl)c(Cl)c3)cccc2nn1
InChIInChI=1S/C17H14Cl2N4O/c1-10-7-12-15(3-2-4-16(12)23-22-10)21-17(24)20-9-11-5-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H2,20,21,24)
InChIKeyYSHYHGSBJWRAQZ-UHFFFAOYSA-N
MW361.23 g/mol
LogP4.57
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea

1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea (PubChem CID 10406258) has the molecular formula C17H14Cl2N4O and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea
PubChem CID10406258
Molecular FormulaC17H14Cl2N4O
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(Cl)c(Cl)c3)cccc2nn1
InChIInChI=1S/C17H14Cl2N4O/c1-10-7-12-15(3-2-4-16(12)23-22-10)21-17(24)20-9-11-5-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H2,20,21,24)
InChIKeyYSHYHGSBJWRAQZ-UHFFFAOYSA-N
XLogP4.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea (CID 10406258) is 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3ccc(Cl)c(Cl)c3)cccc2nn1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea?
The InChIKey is YSHYHGSBJWRAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O/c1-10-7-12-15(3-2-4-16(12)23-22-10)21-17(24)20-9-11-5-6-13(18)14(19)8-11/h2-8H,9H2,1H3,(H2,20,21,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea?
1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea has a molecular weight of 361.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(3-methylcinnolin-5-yl)urea is sourced from PubChem (CID 10406258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).