4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H24N4O3 — CID 95775304

IUPAC4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCO[C@@H]1C[C@@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C
InChIInChI=1S/C16H24N4O3/c1-7-23-12-8-11(16(12,2)3)18(4)13-10(9-17)14(21)20(6)15(22)19(13)5/h11-12H,7-8H2,1-6H3/t11-,12-/m1/s1
InChIKeyYOHRSUNTCKQDFI-VXGBXAGGSA-N
MW320.39 g/mol
LogP0.60
Rot. Bonds4

About 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95775304) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95775304
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCO[C@@H]1C[C@@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C
InChIInChI=1S/C16H24N4O3/c1-7-23-12-8-11(16(12,2)3)18(4)13-10(9-17)14(21)20(6)15(22)19(13)5/h11-12H,7-8H2,1-6H3/t11-,12-/m1/s1
InChIKeyYOHRSUNTCKQDFI-VXGBXAGGSA-N
XLogP0.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95775304) is 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCO[C@@H]1C[C@@H](N(C)c2c(C#N)c(=O)n(C)c(=O)n2C)C1(C)C.
What is the InChIKey of 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is YOHRSUNTCKQDFI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-7-23-12-8-11(16(12,2)3)18(4)13-10(9-17)14(21)20(6)15(22)19(13)5/h11-12H,7-8H2,1-6H3/t11-,12-/m1/s1.
What are the key properties of 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 320.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95775304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).