3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea

C21H26N4O3 — CID 67784361

IUPAC3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C21H26N4O3/c1-5-24(4)20(27)23-13-16-19(25-10-6-7-18(25)26)15-11-14(12-22)8-9-17(15)28-21(16,2)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,23,27)
InChIKeyPTPVAEBWJIVGGD-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.72
Rot. Bonds4

About 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea

3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea (PubChem CID 67784361) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
PubChem CID67784361
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C21H26N4O3/c1-5-24(4)20(27)23-13-16-19(25-10-6-7-18(25)26)15-11-14(12-22)8-9-17(15)28-21(16,2)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,23,27)
InChIKeyPTPVAEBWJIVGGD-UHFFFAOYSA-N
XLogP2.72
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea (CID 67784361) is 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NCC1=C(N2CCCC2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea?
The InChIKey is PTPVAEBWJIVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-24(4)20(27)23-13-16-19(25-10-6-7-18(25)26)15-11-14(12-22)8-9-17(15)28-21(16,2)3/h8-9,11H,5-7,10,13H2,1-4H3,(H,23,27).
What are the key properties of 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea?
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea has a molecular weight of 382.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 67784361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).