3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide

C18H22N4O3 — CID 51087082

IUPAC3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCNc2ncccn2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H22N4O3/c1-11-14-12(23)9-18(2,3)10-13(14)25-15(11)16(24)19-7-8-22-17-20-5-4-6-21-17/h4-6H,7-10H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyVHJQOXPGUJJYMJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.38
Rot. Bonds5

About 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 51087082) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID51087082
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCNc2ncccn2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H22N4O3/c1-11-14-12(23)9-18(2,3)10-13(14)25-15(11)16(24)19-7-8-22-17-20-5-4-6-21-17/h4-6H,7-10H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyVHJQOXPGUJJYMJ-UHFFFAOYSA-N
XLogP2.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 51087082) is 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCNc2ncccn2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VHJQOXPGUJJYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11-14-12(23)9-18(2,3)10-13(14)25-15(11)16(24)19-7-8-22-17-20-5-4-6-21-17/h4-6H,7-10H2,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51087082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).