1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea

C24H21N7O2 — CID 10094721

IUPAC1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea
SMILESCN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H21N7O2/c1-30(2)18-9-6-10-19(14-18)31-22(32)20-11-3-4-12-21(20)27-23(31)28-29-24(33)26-17-8-5-7-16(13-17)15-25/h3-14H,1-2H3,(H,27,28)(H2,26,29,33)
InChIKeyAJMRNBSGTOOMHD-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.47
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea

1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea (PubChem CID 10094721) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea
PubChem CID10094721
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea
SMILESCN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H21N7O2/c1-30(2)18-9-6-10-19(14-18)31-22(32)20-11-3-4-12-21(20)27-23(31)28-29-24(33)26-17-8-5-7-16(13-17)15-25/h3-14H,1-2H3,(H,27,28)(H2,26,29,33)
InChIKeyAJMRNBSGTOOMHD-UHFFFAOYSA-N
XLogP3.47
TPSA115.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea (CID 10094721) is 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea is CN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea?
The InChIKey is AJMRNBSGTOOMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-30(2)18-9-6-10-19(14-18)31-22(32)20-11-3-4-12-21(20)27-23(31)28-29-24(33)26-17-8-5-7-16(13-17)15-25/h3-14H,1-2H3,(H,27,28)(H2,26,29,33).
What are the key properties of 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea?
1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea has a molecular weight of 439.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea is sourced from PubChem (CID 10094721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).