1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea

C18H18N4O3 — CID 108872222

IUPAC1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)n1
InChIInChI=1S/C18H18N4O3/c1-10(2)22-16(23)13-8-7-12(9-14(13)17(22)24)20-18(25)21-15-6-4-5-11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,25)
InChIKeyYFSRIVUTNBMRCF-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.04
Rot. Bonds3

About 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea

1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea (PubChem CID 108872222) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
PubChem CID108872222
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)n1
InChIInChI=1S/C18H18N4O3/c1-10(2)22-16(23)13-8-7-12(9-14(13)17(22)24)20-18(25)21-15-6-4-5-11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,25)
InChIKeyYFSRIVUTNBMRCF-UHFFFAOYSA-N
XLogP3.04
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.04
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-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108872270
1-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)urea
CID 6465275
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-(3-methylphenyl)-3-(6-methyl-2-pyridinyl)urea
CID 6468393
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
1-[3-(1-aminoethyl)phenyl]-3-(6-methyl-2-pyridinyl)urea
CID 61339473
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-[(2-methylphenyl)methyl]urea
CID 108872359
1-(2-butan-2-ylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872336
3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea (CID 108872222) is 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C(C)C)C3=O)n1.
What is the InChIKey of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is YFSRIVUTNBMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10(2)22-16(23)13-8-7-12(9-14(13)17(22)24)20-18(25)21-15-6-4-5-11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,25).
What are the key properties of 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea?
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 338.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 108872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).