ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate

C13H18N4O3S — CID 78913166

IUPACethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESC=CCNC(=O)C(C)Sc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C13H18N4O3S/c1-4-6-15-11(18)8(3)21-13-16-7-9(10(14)17-13)12(19)20-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,18)(H2,14,16,17)
InChIKeyXDENNPLNMYXVCH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.02
Rot. Bonds7

About ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 78913166) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID78913166
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESC=CCNC(=O)C(C)Sc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C13H18N4O3S/c1-4-6-15-11(18)8(3)21-13-16-7-9(10(14)17-13)12(19)20-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,18)(H2,14,16,17)
InChIKeyXDENNPLNMYXVCH-UHFFFAOYSA-N
XLogP1.02
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
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CID 865445
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 4-amino-2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742770
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3168505
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 48923573
ethyl 4-amino-2-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 25332239
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 78913166) is ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate is C=CCNC(=O)C(C)Sc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is XDENNPLNMYXVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-6-15-11(18)8(3)21-13-16-7-9(10(14)17-13)12(19)20-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,18)(H2,14,16,17).
What are the key properties of ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 78913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).