ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate

C18H22N4O4S — CID 17401982

IUPACethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)NCc2ccc(OC)cc2)nc1N
InChIInChI=1S/C18H22N4O4S/c1-4-26-17(24)14-10-21-18(22-15(14)19)27-11(2)16(23)20-9-12-5-7-13(25-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyNKXZAEOPPWXVHE-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.04
Rot. Bonds8

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

ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 17401982) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
PubChem CID17401982
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC(C)C(=O)NCc2ccc(OC)cc2)nc1N
InChIInChI=1S/C18H22N4O4S/c1-4-26-17(24)14-10-21-18(22-15(14)19)27-11(2)16(23)20-9-12-5-7-13(25-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyNKXZAEOPPWXVHE-UHFFFAOYSA-N
XLogP2.04
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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CID 78913166
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ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
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ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
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CID 2085992
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CID 92742770
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-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 25332239
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
CID 8604589
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 17401982) is ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC(C)C(=O)NCc2ccc(OC)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is NKXZAEOPPWXVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-26-17(24)14-10-21-18(22-15(14)19)27-11(2)16(23)20-9-12-5-7-13(25-3)8-6-12/h5-8,10-11H,4,9H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 17401982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).