4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile

C14H13N3O3 — CID 66249201

IUPAC4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile
SMILESCC12COCC1NC(=O)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C14H13N3O3/c1-14-8-20-7-11(14)16-13(19)17(12(14)18)10-4-2-9(6-15)3-5-10/h2-5,11H,7-8H2,1H3,(H,16,19)
InChIKeyQUJPYLGZWBPNBP-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.02
Rot. Bonds1

About 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile

4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile (PubChem CID 66249201) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile
PubChem CID66249201
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile
SMILESCC12COCC1NC(=O)N(c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C14H13N3O3/c1-14-8-20-7-11(14)16-13(19)17(12(14)18)10-4-2-9(6-15)3-5-10/h2-5,11H,7-8H2,1H3,(H,16,19)
InChIKeyQUJPYLGZWBPNBP-UHFFFAOYSA-N
XLogP1.02
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile?
The IUPAC name of 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile (CID 66249201) is 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile.
What is the SMILES notation for 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile?
The canonical SMILES for 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile is CC12COCC1NC(=O)N(c1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile?
The InChIKey is QUJPYLGZWBPNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-14-8-20-7-11(14)16-13(19)17(12(14)18)10-4-2-9(6-15)3-5-10/h2-5,11H,7-8H2,1H3,(H,16,19).
What are the key properties of 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile?
4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a-methyl-2,4-dioxo-1,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-3-yl)benzonitrile is sourced from PubChem (CID 66249201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).