4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H16N4O3 — CID 51078312

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC2Cc3ccccc3O2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N4O3/c1-19-14(12(8-17)15(21)20(2)16(19)22)18-9-11-7-10-5-3-4-6-13(10)23-11/h3-6,11,18H,7,9H2,1-2H3
InChIKeyFXGDBRZFHTXJNM-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.37
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 51078312) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID51078312
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NCC2Cc3ccccc3O2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H16N4O3/c1-19-14(12(8-17)15(21)20(2)16(19)22)18-9-11-7-10-5-3-4-6-13(10)23-11/h3-6,11,18H,7,9H2,1-2H3
InChIKeyFXGDBRZFHTXJNM-UHFFFAOYSA-N
XLogP0.37
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile with MolForge

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Related Compounds

5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675503
4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 125136946
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
CID 61003812
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61004474
4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 32882238
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3,3-trimethylbutan-1-amine
CID 83144599
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 66365130
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
CID 110179031

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 51078312) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NCC2Cc3ccccc3O2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is FXGDBRZFHTXJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-14(12(8-17)15(21)20(2)16(19)22)18-9-11-7-10-5-3-4-6-13(10)23-11/h3-6,11,18H,7,9H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 51078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).