1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea

C20H20N6O2 — CID 584305

IUPAC1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea
SMILESO=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1
InChIInChI=1S/C20H20N6O2/c27-19(23-13-17-6-1-3-10-21-17)25-15-8-5-9-16(12-15)26-20(28)24-14-18-7-2-4-11-22-18/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyQQGVTDPRZBRSMM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.12
Rot. Bonds6

About 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea

1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea (PubChem CID 584305) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea
PubChem CID584305
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea
SMILESO=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1
InChIInChI=1S/C20H20N6O2/c27-19(23-13-17-6-1-3-10-21-17)25-15-8-5-9-16(12-15)26-20(28)24-14-18-7-2-4-11-22-18/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyQQGVTDPRZBRSMM-UHFFFAOYSA-N
XLogP3.12
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea (CID 584305) is 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea is O=C(NCc1ccccn1)Nc1cccc(NC(=O)NCc2ccccn2)c1.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea?
The InChIKey is QQGVTDPRZBRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-19(23-13-17-6-1-3-10-21-17)25-15-8-5-9-16(12-15)26-20(28)24-14-18-7-2-4-11-22-18/h1-12H,13-14H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea?
1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea has a molecular weight of 376.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-2-ylmethyl)-3-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]urea is sourced from PubChem (CID 584305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).