1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea

C16H19N3O4 — CID 2330745

IUPAC1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H2,18,19,20)
InChIKeyYKEPIQLKQQTMSV-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.43
Rot. Bonds6

About 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 2330745) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID2330745
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C16H19N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H2,18,19,20)
InChIKeyYKEPIQLKQQTMSV-UHFFFAOYSA-N
XLogP2.43
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 2330745) is 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2ccncc2)cc(OC)c1OC.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is YKEPIQLKQQTMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-21-13-8-12(9-14(22-2)15(13)23-3)19-16(20)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 317.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 2330745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).