1-(4-cyanophenyl)-3-pyrimidin-2-ylurea

C12H9N5O — CID 6482474

IUPAC1-(4-cyanophenyl)-3-pyrimidin-2-ylurea
SMILESN#Cc1ccc(NC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H9N5O/c13-8-9-2-4-10(5-3-9)16-12(18)17-11-14-6-1-7-15-11/h1-7H,(H2,14,15,16,17,18)
InChIKeyHKJSWFUFKYMSQG-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea

1-(4-cyanophenyl)-3-pyrimidin-2-ylurea (PubChem CID 6482474) has the molecular formula C12H9N5O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-pyrimidin-2-ylurea
PubChem CID6482474
Molecular FormulaC12H9N5O
Molecular Weight239.24 g/mol
Exact Mass239.08
IUPAC Name1-(4-cyanophenyl)-3-pyrimidin-2-ylurea
SMILESN#Cc1ccc(NC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H9N5O/c13-8-9-2-4-10(5-3-9)16-12(18)17-11-14-6-1-7-15-11/h1-7H,(H2,14,15,16,17,18)
InChIKeyHKJSWFUFKYMSQG-UHFFFAOYSA-N
XLogP1.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea (CID 6482474) is 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea is N#Cc1ccc(NC(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea?
The InChIKey is HKJSWFUFKYMSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O/c13-8-9-2-4-10(5-3-9)16-12(18)17-11-14-6-1-7-15-11/h1-7H,(H2,14,15,16,17,18).
What are the key properties of 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea?
1-(4-cyanophenyl)-3-pyrimidin-2-ylurea has a molecular weight of 239.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-pyrimidin-2-ylurea is sourced from PubChem (CID 6482474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).