ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H18N4O3S — CID 6624907

IUPACethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)c2ccccc2)nc1N
InChIInChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(19-14(12)17)24-10-13(21)20(2)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H2,17,18,19)
InChIKeyRROGECMKXOOOEU-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.99
Rot. Bonds6

About ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 6624907) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID6624907
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nameethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N(C)c2ccccc2)nc1N
InChIInChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(19-14(12)17)24-10-13(21)20(2)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H2,17,18,19)
InChIKeyRROGECMKXOOOEU-UHFFFAOYSA-N
XLogP1.99
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-[2-(N,3-dimethylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 20913474
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1172846
ethyl 4-amino-2-[2-[2-[benzyl(methyl)amino]-2-oxoethoxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40673209
ethyl 4-amino-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16543038
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 939549
ethyl 4-amino-2-[2-(dicyclohexylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1163095
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 6624907) is ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N(C)c2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is RROGECMKXOOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(19-14(12)17)24-10-13(21)20(2)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 1.99, 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-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 6624907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).