ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate

C16H26N4O4S — CID 138522973

IUPACethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H26N4O4S/c1-8-23-13(21)11-9-17-14(25-7)18-12(11)19-20(10(2)3)15(22)24-16(4,5)6/h9-10H,8H2,1-7H3,(H,17,18,19)
InChIKeyOUMHCZFZJSPFBV-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.35
Rot. Bonds6

About ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 138522973) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID138522973
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Nameethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H26N4O4S/c1-8-23-13(21)11-9-17-14(25-7)18-12(11)19-20(10(2)3)15(22)24-16(4,5)6/h9-10H,8H2,1-7H3,(H,17,18,19)
InChIKeyOUMHCZFZJSPFBV-UHFFFAOYSA-N
XLogP3.35
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate (CID 138522973) is ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is OUMHCZFZJSPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-8-23-13(21)11-9-17-14(25-7)18-12(11)19-20(10(2)3)15(22)24-16(4,5)6/h9-10H,8H2,1-7H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 138522973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).