4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H24N4O4 — CID 125136946

IUPAC4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@@H]2COC3(CCCCCC3)O2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H24N4O4/c1-20-14(13(9-18)15(22)21(2)16(20)23)19-10-12-11-24-17(25-12)7-5-3-4-6-8-17/h12,19H,3-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyAXXLPBZVNWKUOY-GFCCVEGCSA-N
MW348.40 g/mol
LogP0.83
Rot. Bonds3

About 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 125136946) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID125136946
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@@H]2COC3(CCCCCC3)O2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H24N4O4/c1-20-14(13(9-18)15(22)21(2)16(20)23)19-10-12-11-24-17(25-12)7-5-3-4-6-8-17/h12,19H,3-8,10-11H2,1-2H3/t12-/m1/s1
InChIKeyAXXLPBZVNWKUOY-GFCCVEGCSA-N
XLogP0.83
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 125136946) is 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC[C@@H]2COC3(CCCCCC3)O2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is AXXLPBZVNWKUOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-20-14(13(9-18)15(22)21(2)16(20)23)19-10-12-11-24-17(25-12)7-5-3-4-6-8-17/h12,19H,3-8,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 348.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,4-dioxaspiro[4.6]undecan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 125136946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).