4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H22N4O3 — CID 75373453

IUPAC4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2
InChIInChI=1S/C16H22N4O3/c1-4-23-12-8-11(16(12)6-5-7-16)18-13-10(9-17)14(21)20(3)15(22)19(13)2/h11-12,18H,4-8H2,1-3H3
InChIKeyGKHLCNQXGGEQFU-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.72
Rot. Bonds4

About 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 75373453) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID75373453
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCOC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2
InChIInChI=1S/C16H22N4O3/c1-4-23-12-8-11(16(12)6-5-7-16)18-13-10(9-17)14(21)20(3)15(22)19(13)2/h11-12,18H,4-8H2,1-3H3
InChIKeyGKHLCNQXGGEQFU-UHFFFAOYSA-N
XLogP0.72
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 75373453) is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCOC1CC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)C12CCC2.
What is the InChIKey of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is GKHLCNQXGGEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-23-12-8-11(16(12)6-5-7-16)18-13-10(9-17)14(21)20(3)15(22)19(13)2/h11-12,18H,4-8H2,1-3H3.
What are the key properties of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 75373453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).