tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate

C16H23N5O2S — CID 139881761

IUPACtert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C16H23N5O2S/c1-11-18-13(12(10-17)14(19-11)24-5)20-6-8-21(9-7-20)15(22)23-16(2,3)4/h6-9H2,1-5H3
InChIKeyNVPICRGNYAWRFV-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 139881761) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID139881761
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C16H23N5O2S/c1-11-18-13(12(10-17)14(19-11)24-5)20-6-8-21(9-7-20)15(22)23-16(2,3)4/h6-9H2,1-5H3
InChIKeyNVPICRGNYAWRFV-UHFFFAOYSA-N
XLogP2.44
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
4-(5-cyano-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 138491806
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
CID 178002085
CID 178002085
tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 3380700
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644172
tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate
CID 21190605
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
CID 163289272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate (CID 139881761) is tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc(C)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.
What is the InChIKey of tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is NVPICRGNYAWRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-11-18-13(12(10-17)14(19-11)24-5)20-6-8-21(9-7-20)15(22)23-16(2,3)4/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 139881761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).