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

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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Related Compounds

CID 75511086
CID 75511086
CID 71995852
CID 71995852
CID 75373299
CID 75373299
CID 75373453
CID 75373453
CID 75398951
CID 75398951
CID 96474243
CID 96474243
CID 96474245
CID 96474245
CID 96474248
CID 96474248
CID 96474249
CID 96474249
CID 97158054
CID 97158054
CID 97158056
CID 97158056
CID 97216228
CID 97216228

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).