ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

C18H23N3O4S — CID 122442173

IUPACethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-6-25-17(22)15-11(2)20-18(26-5)21-16(15)19-10-12-7-8-13(23-3)9-14(12)24-4/h7-9H,6,10H2,1-5H3,(H,19,20,21)
InChIKeyKGLFVDWNRNUBKO-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.31
Rot. Bonds8

About ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 122442173) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID122442173
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)nc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-6-25-17(22)15-11(2)20-18(26-5)21-16(15)19-10-12-7-8-13(23-3)9-14(12)24-4/h7-9H,6,10H2,1-5H3,(H,19,20,21)
InChIKeyKGLFVDWNRNUBKO-UHFFFAOYSA-N
XLogP3.31
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80815552
ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
CID 162517450
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
ethyl 3-[(2,5-dimethoxyphenyl)methylamino]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886311
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 11964076
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
ethyl 2-(2-acetyloxy-4-tert-butyl-6-methylphenyl)-4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidine-5-carboxylate
CID 155338180
2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 63362749

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 122442173) is ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)nc1NCc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is KGLFVDWNRNUBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-6-25-17(22)15-11(2)20-18(26-5)21-16(15)19-10-12-7-8-13(23-3)9-14(12)24-4/h7-9H,6,10H2,1-5H3,(H,19,20,21).
What are the key properties of ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 122442173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).