3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one

C17H18N4O2S — CID 11210054

IUPAC3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one
SMILESCCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O
InChIInChI=1S/C17H18N4O2S/c1-4-21-11(2)15(24-17(21)22)14-8-9-18-16(20-14)19-12-6-5-7-13(10-12)23-3/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyNLUPJKQOKWBWFC-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.45
Rot. Bonds5

About 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one

3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one (PubChem CID 11210054) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one
PubChem CID11210054
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one
SMILESCCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O
InChIInChI=1S/C17H18N4O2S/c1-4-21-11(2)15(24-17(21)22)14-8-9-18-16(20-14)19-12-6-5-7-13(10-12)23-3/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyNLUPJKQOKWBWFC-UHFFFAOYSA-N
XLogP3.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87365300
4-(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 67346929
N-(3-methoxyphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347056
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
4-N-(2-ethyl-6-methylphenyl)-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903019
3-[[4-(3,4-dimethyl-2-oxo-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 174512129
2-(3-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295051
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
4-[2-[(Z)-but-1-enyl]-4-methyl-1,3-thiazol-5-yl]-N-(3-ethylphenyl)pyrimidin-2-amine
CID 71205367
2-(3-methoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109313540
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
N-(3-methoxyphenyl)-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992713

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one (CID 11210054) is 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one is CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O.
What is the InChIKey of 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is NLUPJKQOKWBWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-21-11(2)15(24-17(21)22)14-8-9-18-16(20-14)19-12-6-5-7-13(10-12)23-3/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one?
3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 342.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 11210054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).