4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H27N5O3 — CID 95309818

IUPAC4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H27N5O3/c1-17(2,3)13(23)11-21-6-8-22(9-7-21)14-12(10-18)15(24)20(5)16(25)19(14)4/h13,23H,6-9,11H2,1-5H3/t13-/m1/s1
InChIKeyYALNCTVPHIKZIF-CYBMUJFWSA-N
MW349.44 g/mol
LogP-0.52
Rot. Bonds3

About 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 95309818) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID95309818
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H27N5O3/c1-17(2,3)13(23)11-21-6-8-22(9-7-21)14-12(10-18)15(24)20(5)16(25)19(14)4/h13,23H,6-9,11H2,1-5H3/t13-/m1/s1
InChIKeyYALNCTVPHIKZIF-CYBMUJFWSA-N
XLogP-0.52
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 95309818) is 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is YALNCTVPHIKZIF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-17(2,3)13(23)11-21-6-8-22(9-7-21)14-12(10-18)15(24)20(5)16(25)19(14)4/h13,23H,6-9,11H2,1-5H3/t13-/m1/s1.
What are the key properties of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 95309818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).