1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea

C23H21N5O4 — CID 87395926

IUPAC1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1
InChIInChI=1S/C23H21N5O4/c24-11-12-25-23(30)28-27-22(29)19-13-20(31-15-17-7-3-1-4-8-17)21(14-26-19)32-16-18-9-5-2-6-10-18/h1-10,13-14H,12,15-16H2,(H,27,29)(H2,25,28,30)
InChIKeyJGOKIONCWQFOTA-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.71
Rot. Bonds8

About 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea

1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea (PubChem CID 87395926) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea.

Molecular Properties

Compound Name1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea
PubChem CID87395926
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1
InChIInChI=1S/C23H21N5O4/c24-11-12-25-23(30)28-27-22(29)19-13-20(31-15-17-7-3-1-4-8-17)21(14-26-19)32-16-18-9-5-2-6-10-18/h1-10,13-14H,12,15-16H2,(H,27,29)(H2,25,28,30)
InChIKeyJGOKIONCWQFOTA-UHFFFAOYSA-N
XLogP2.71
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea?
The IUPAC name of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea (CID 87395926) is 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea.
What is the SMILES notation for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea?
The canonical SMILES for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea is N#CCNC(=O)NNC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)cn1.
What is the InChIKey of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea?
The InChIKey is JGOKIONCWQFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c24-11-12-25-23(30)28-27-22(29)19-13-20(31-15-17-7-3-1-4-8-17)21(14-26-19)32-16-18-9-5-2-6-10-18/h1-10,13-14H,12,15-16H2,(H,27,29)(H2,25,28,30).
What are the key properties of 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea?
1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea has a molecular weight of 431.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(phenylmethoxy)pyridine-2-carbonyl]amino]-3-(cyanomethyl)urea is sourced from PubChem (CID 87395926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).