1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea

C18H18N4O3 — CID 108873340

IUPAC1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccnc3)cc2C1=O
InChIInChI=1S/C18H18N4O3/c1-18(2,3)22-15(23)13-7-6-11(9-14(13)16(22)24)20-17(25)21-12-5-4-8-19-10-12/h4-10H,1-3H3,(H2,20,21,25)
InChIKeyVHKIVZBRLIXYHM-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.12
Rot. Bonds2

About 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea (PubChem CID 108873340) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
PubChem CID108873340
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea
SMILESCC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccnc3)cc2C1=O
InChIInChI=1S/C18H18N4O3/c1-18(2,3)22-15(23)13-7-6-11(9-14(13)16(22)24)20-17(25)21-12-5-4-8-19-10-12/h4-10H,1-3H3,(H2,20,21,25)
InChIKeyVHKIVZBRLIXYHM-UHFFFAOYSA-N
XLogP3.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-3-ylmethyl)urea
CID 108873203
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methoxyphenyl)urea
CID 108873285
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-quinolin-8-ylurea
CID 108873409
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,6-dichlorophenyl)urea
CID 108873432
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108873385
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 108873170
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea?
The IUPAC name of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea (CID 108873340) is 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea?
The canonical SMILES for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea is CC(C)(C)N1C(=O)c2ccc(NC(=O)Nc3cccnc3)cc2C1=O.
What is the InChIKey of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea?
The InChIKey is VHKIVZBRLIXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2,3)22-15(23)13-7-6-11(9-14(13)16(22)24)20-17(25)21-12-5-4-8-19-10-12/h4-10H,1-3H3,(H2,20,21,25).
What are the key properties of 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea?
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea has a molecular weight of 338.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-pyridin-3-ylurea is sourced from PubChem (CID 108873340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).