ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

C14H22N4O3S — CID 48923573

IUPACethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C(=O)N(C)C)C(C)C)nc1N
InChIInChI=1S/C14H22N4O3S/c1-6-21-13(20)9-7-16-14(17-11(9)15)22-10(8(2)3)12(19)18(4)5/h7-8,10H,6H2,1-5H3,(H2,15,16,17)
InChIKeyKMAQIXCTZGAQRU-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.44
Rot. Bonds6

About ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 48923573) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID48923573
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Nameethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C(=O)N(C)C)C(C)C)nc1N
InChIInChI=1S/C14H22N4O3S/c1-6-21-13(20)9-7-16-14(17-11(9)15)22-10(8(2)3)12(19)18(4)5/h7-8,10H,6H2,1-5H3,(H2,15,16,17)
InChIKeyKMAQIXCTZGAQRU-UHFFFAOYSA-N
XLogP1.44
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 48923573) is ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(C(=O)N(C)C)C(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is KMAQIXCTZGAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-6-21-13(20)9-7-16-14(17-11(9)15)22-10(8(2)3)12(19)18(4)5/h7-8,10H,6H2,1-5H3,(H2,15,16,17).
What are the key properties of ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 48923573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).