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

C15H20N4O3 — CID 97216226

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N[C@@H]2[C@H]3CCO[C@@H]3C2(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/t8-,10-,11+/m1/s1
InChIKeyQRFOIMISNAUBOD-IEBDPFPHSA-N
MW304.35 g/mol
LogP0.18
Rot. Bonds2

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

4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 97216226) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID97216226
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N[C@@H]2[C@H]3CCO[C@@H]3C2(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/t8-,10-,11+/m1/s1
InChIKeyQRFOIMISNAUBOD-IEBDPFPHSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R,6R)-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-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 97216226) is 4-[[(1S,5R,6R)-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-[[(1S,5R,6R)-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-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is QRFOIMISNAUBOD-IEBDPFPHSA-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/t8-,10-,11+/m1/s1.
What are the key properties of 4-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(1S,5R,6R)-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-[[(1S,5R,6R)-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 97216226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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