4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C15H20N4O3 — CID 75373299

IUPAC4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2C3CCOC3C2(C)C)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H20N4O3/c1-15(2)10(8-5-6-22-11(8)15)17-12-9(7-16)13(20)19(4)14(21)18(12)3/h8,10-11,17H,5-6H2,1-4H3
InChIKeyQRFOIMISNAUBOD-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.18
Rot. Bonds2

About 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 75373299) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID75373299
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2C3CCOC3C2(C)C)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C15H20N4O3/c1-15(2)10(8-5-6-22-11(8)15)17-12-9(7-16)13(20)19(4)14(21)18(12)3/h8,10-11,17H,5-6H2,1-4H3
InChIKeyQRFOIMISNAUBOD-UHFFFAOYSA-N
XLogP0.18
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 75373299) is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC2C3CCOC3C2(C)C)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QRFOIMISNAUBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-15(2)10(8-5-6-22-11(8)15)17-12-9(7-16)13(20)19(4)14(21)18(12)3/h8,10-11,17H,5-6H2,1-4H3.
What are the key properties of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 75373299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).