ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C12H19N3O2S — CID 10563922

IUPACethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C12H19N3O2S/c1-4-6-7-13-10-9(11(16)17-5-2)8-14-12(15-10)18-3/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyRINQRWNDPTXJHH-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.59
Rot. Bonds7

About ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 10563922) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID10563922
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)ncc1C(=O)OCC
InChIInChI=1S/C12H19N3O2S/c1-4-6-7-13-10-9(11(16)17-5-2)8-14-12(15-10)18-3/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyRINQRWNDPTXJHH-UHFFFAOYSA-N
XLogP2.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 9151289
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071
ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 168916827
diethyl 2-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108776170
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-(butylamino)-6-formyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 168916825
dimethyl 5-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 9151261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 10563922) is ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCCCNc1nc(SC)ncc1C(=O)OCC.
What is the InChIKey of ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is RINQRWNDPTXJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-6-7-13-10-9(11(16)17-5-2)8-14-12(15-10)18-3/h8H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 10563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).