1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea

C16H16N4O — CID 155950697

IUPAC1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea
SMILESCN(C(=O)NCC1CC1)c1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H16N4O/c1-20(16(21)18-10-11-6-7-11)15-8-12(9-17)13-4-2-3-5-14(13)19-15/h2-5,8,11H,6-7,10H2,1H3,(H,18,21)
InChIKeyKXOILEZSGHQUHV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.66
Rot. Bonds3

About 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea

1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea (PubChem CID 155950697) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea
PubChem CID155950697
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea
SMILESCN(C(=O)NCC1CC1)c1cc(C#N)c2ccccc2n1
InChIInChI=1S/C16H16N4O/c1-20(16(21)18-10-11-6-7-11)15-8-12(9-17)13-4-2-3-5-14(13)19-15/h2-5,8,11H,6-7,10H2,1H3,(H,18,21)
InChIKeyKXOILEZSGHQUHV-UHFFFAOYSA-N
XLogP2.66
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea?
The IUPAC name of 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea (CID 155950697) is 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea.
What is the SMILES notation for 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea?
The canonical SMILES for 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea is CN(C(=O)NCC1CC1)c1cc(C#N)c2ccccc2n1.
What is the InChIKey of 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea?
The InChIKey is KXOILEZSGHQUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-20(16(21)18-10-11-6-7-11)15-8-12(9-17)13-4-2-3-5-14(13)19-15/h2-5,8,11H,6-7,10H2,1H3,(H,18,21).
What are the key properties of 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea?
1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea has a molecular weight of 280.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanoquinolin-2-yl)-3-(cyclopropylmethyl)-1-methylurea is sourced from PubChem (CID 155950697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).