2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide

C18H21N3O2 — CID 45206858

IUPAC2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide
SMILESCCC(C)C(=O)NCC1Cc2cccc(-c3cncnc3)c2O1
InChIInChI=1S/C18H21N3O2/c1-3-12(2)18(22)21-10-15-7-13-5-4-6-16(17(13)23-15)14-8-19-11-20-9-14/h4-6,8-9,11-12,15H,3,7,10H2,1-2H3,(H,21,22)
InChIKeyVJVQHODMZODNGB-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide

2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide (PubChem CID 45206858) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide
PubChem CID45206858
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide
SMILESCCC(C)C(=O)NCC1Cc2cccc(-c3cncnc3)c2O1
InChIInChI=1S/C18H21N3O2/c1-3-12(2)18(22)21-10-15-7-13-5-4-6-16(17(13)23-15)14-8-19-11-20-9-14/h4-6,8-9,11-12,15H,3,7,10H2,1-2H3,(H,21,22)
InChIKeyVJVQHODMZODNGB-UHFFFAOYSA-N
XLogP2.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide?
The IUPAC name of 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide (CID 45206858) is 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide.
What is the SMILES notation for 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide?
The canonical SMILES for 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide is CCC(C)C(=O)NCC1Cc2cccc(-c3cncnc3)c2O1.
What is the InChIKey of 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide?
The InChIKey is VJVQHODMZODNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-12(2)18(22)21-10-15-7-13-5-4-6-16(17(13)23-15)14-8-19-11-20-9-14/h4-6,8-9,11-12,15H,3,7,10H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide?
2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide has a molecular weight of 311.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]butanamide is sourced from PubChem (CID 45206858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).