1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea

C21H30N6O5 — CID 44555599

IUPAC1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOCCN1CCOCC1
InChIInChI=1S/C21H30N6O5/c28-19-17(18(20(19)29)25-16-4-8-22-9-5-16)23-6-2-1-3-7-24-21(30)26-32-15-12-27-10-13-31-14-11-27/h4-5,8-9,23H,1-3,6-7,10-15H2,(H,22,25)(H2,24,26,30)
InChIKeyLMPSPDKEIJWTKG-UHFFFAOYSA-N
MW446.51 g/mol
LogP0.57
Rot. Bonds13

About 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea

1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea (PubChem CID 44555599) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea.

Molecular Properties

Compound Name1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea
PubChem CID44555599
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOCCN1CCOCC1
InChIInChI=1S/C21H30N6O5/c28-19-17(18(20(19)29)25-16-4-8-22-9-5-16)23-6-2-1-3-7-24-21(30)26-32-15-12-27-10-13-31-14-11-27/h4-5,8-9,23H,1-3,6-7,10-15H2,(H,22,25)(H2,24,26,30)
InChIKeyLMPSPDKEIJWTKG-UHFFFAOYSA-N
XLogP0.57
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea?
The IUPAC name of 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea (CID 44555599) is 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea.
What is the SMILES notation for 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea?
The canonical SMILES for 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea is O=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOCCN1CCOCC1.
What is the InChIKey of 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea?
The InChIKey is LMPSPDKEIJWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O5/c28-19-17(18(20(19)29)25-16-4-8-22-9-5-16)23-6-2-1-3-7-24-21(30)26-32-15-12-27-10-13-31-14-11-27/h4-5,8-9,23H,1-3,6-7,10-15H2,(H,22,25)(H2,24,26,30).
What are the key properties of 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea?
1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea has a molecular weight of 446.51 g/mol, XLogP of 0.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-3-(2-morpholin-4-ylethoxy)urea is sourced from PubChem (CID 44555599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).