4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H24N4O3 — CID 75511086

IUPAC4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H24N4O3/c1-16(2,3)12-10(6-7-23-12)9-18-13-11(8-17)14(21)20(5)15(22)19(13)4/h10,12,18H,6-7,9H2,1-5H3/t10-,12+/m1/s1
InChIKeyAPLKBXCRBUUKGZ-PWSUYJOCSA-N
MW320.39 g/mol
LogP0.82
Rot. Bonds3

About 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 75511086) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID75511086
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C16H24N4O3/c1-16(2,3)12-10(6-7-23-12)9-18-13-11(8-17)14(21)20(5)15(22)19(13)4/h10,12,18H,6-7,9H2,1-5H3/t10-,12+/m1/s1
InChIKeyAPLKBXCRBUUKGZ-PWSUYJOCSA-N
XLogP0.82
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 75511086) is 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC[C@H]2CCO[C@@H]2C(C)(C)C)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is APLKBXCRBUUKGZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)12-10(6-7-23-12)9-18-13-11(8-17)14(21)20(5)15(22)19(13)4/h10,12,18H,6-7,9H2,1-5H3/t10-,12+/m1/s1.
What are the key properties of 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 320.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 75511086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).