tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate

C21H25N5O2S — CID 139881696

IUPACtert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(-c2ccccc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C21H25N5O2S/c1-21(2,3)28-20(27)26-12-10-25(11-13-26)18-16(14-22)19(29-4)24-17(23-18)15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3
InChIKeyNTDNSEMJMLBNEH-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 139881696) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID139881696
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Nametert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCSc1nc(-c2ccccc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
InChIInChI=1S/C21H25N5O2S/c1-21(2,3)28-20(27)26-12-10-25(11-13-26)18-16(14-22)19(29-4)24-17(23-18)15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3
InChIKeyNTDNSEMJMLBNEH-UHFFFAOYSA-N
XLogP3.79
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881761
tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 3380700
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
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
tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
CID 16740643
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-(5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 59511242
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate (CID 139881696) is tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate is CSc1nc(-c2ccccc2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.
What is the InChIKey of tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is NTDNSEMJMLBNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-21(2,3)28-20(27)26-12-10-25(11-13-26)18-16(14-22)19(29-4)24-17(23-18)15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.79, 3 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-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 139881696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).