ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

C16H18N4O3S — CID 865445

IUPACethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2ccccc2)nc1N
InChIInChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(20-13(12)17)24-10(2)14(21)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,19,21)(H2,17,18,20)/t10-/m1/s1
InChIKeySHGPDHTUCZNOTC-SNVBAGLBSA-N
MW346.41 g/mol
LogP2.35
Rot. Bonds6

About ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 865445) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID865445
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Nameethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2ccccc2)nc1N
InChIInChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(20-13(12)17)24-10(2)14(21)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,19,21)(H2,17,18,20)/t10-/m1/s1
InChIKeySHGPDHTUCZNOTC-SNVBAGLBSA-N
XLogP2.35
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

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ethyl 4-amino-2-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
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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-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
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(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 865445) is ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@H](C)C(=O)Nc2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SHGPDHTUCZNOTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-23-15(22)12-9-18-16(20-13(12)17)24-10(2)14(21)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,19,21)(H2,17,18,20)/t10-/m1/s1.
What are the key properties of ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 865445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).