3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea

C18H21N3O2 — CID 12733204

IUPAC3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea
SMILESCN(C(=O)NC(C)(C)C)C1c2ccccc2Oc2ncccc21
InChIInChI=1S/C18H21N3O2/c1-18(2,3)20-17(22)21(4)15-12-8-5-6-10-14(12)23-16-13(15)9-7-11-19-16/h5-11,15H,1-4H3,(H,20,22)
InChIKeyGADKWIHHBDHPTI-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.72
Rot. Bonds1

About 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea

3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea (PubChem CID 12733204) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea
PubChem CID12733204
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea
SMILESCN(C(=O)NC(C)(C)C)C1c2ccccc2Oc2ncccc21
InChIInChI=1S/C18H21N3O2/c1-18(2,3)20-17(22)21(4)15-12-8-5-6-10-14(12)23-16-13(15)9-7-11-19-16/h5-11,15H,1-4H3,(H,20,22)
InChIKeyGADKWIHHBDHPTI-UHFFFAOYSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea?
The IUPAC name of 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea (CID 12733204) is 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea is CN(C(=O)NC(C)(C)C)C1c2ccccc2Oc2ncccc21.
What is the InChIKey of 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea?
The InChIKey is GADKWIHHBDHPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18(2,3)20-17(22)21(4)15-12-8-5-6-10-14(12)23-16-13(15)9-7-11-19-16/h5-11,15H,1-4H3,(H,20,22).
What are the key properties of 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea?
3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea has a molecular weight of 311.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(5H-chromeno[2,3-b]pyridin-5-yl)-1-methylurea is sourced from PubChem (CID 12733204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).