ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate

C16H18N2O4S — CID 22125138

IUPACethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1OCc1ccc(OC)cc1
InChIInChI=1S/C16H18N2O4S/c1-4-21-15(19)13-9-17-16(23-3)18-14(13)22-10-11-5-7-12(20-2)8-6-11/h5-9H,4,10H2,1-3H3
InChIKeyLKXAZILRCCAKIP-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.96
Rot. Bonds7

About ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 22125138) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID22125138
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nameethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1OCc1ccc(OC)cc1
InChIInChI=1S/C16H18N2O4S/c1-4-21-15(19)13-9-17-16(23-3)18-14(13)22-10-11-5-7-12(20-2)8-6-11/h5-9H,4,10H2,1-3H3
InChIKeyLKXAZILRCCAKIP-UHFFFAOYSA-N
XLogP2.96
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
CID 990594
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 2,7-bis(methylsulfanyl)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137362767
ethyl 4-[(E)-hydroxyiminomethyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 136661145
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
lithium;4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;hydroperoxyethane;hydroxide
CID 161067921
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 22125138) is ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1OCc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is LKXAZILRCCAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-21-15(19)13-9-17-16(23-3)18-14(13)22-10-11-5-7-12(20-2)8-6-11/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 22125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).