1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea

C18H16N6O2 — CID 8003850

IUPAC1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1ccc(NC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C18H16N6O2/c25-17(23-15-5-9-19-10-6-15)21-13-1-2-14(4-3-13)22-18(26)24-16-7-11-20-12-8-16/h1-12H,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyWSSQMBJQRDDKFG-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.76
Rot. Bonds4

About 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea

1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea (PubChem CID 8003850) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea
PubChem CID8003850
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1ccc(NC(=O)Nc2ccncc2)cc1
InChIInChI=1S/C18H16N6O2/c25-17(23-15-5-9-19-10-6-15)21-13-1-2-14(4-3-13)22-18(26)24-16-7-11-20-12-8-16/h1-12H,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyWSSQMBJQRDDKFG-UHFFFAOYSA-N
XLogP3.76
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea (CID 8003850) is 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea is O=C(Nc1ccncc1)Nc1ccc(NC(=O)Nc2ccncc2)cc1.
What is the InChIKey of 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea?
The InChIKey is WSSQMBJQRDDKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c25-17(23-15-5-9-19-10-6-15)21-13-1-2-14(4-3-13)22-18(26)24-16-7-11-20-12-8-16/h1-12H,(H2,19,21,23,25)(H2,20,22,24,26).
What are the key properties of 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea?
1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea has a molecular weight of 348.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-3-[4-(pyridin-4-ylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 8003850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).