1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone

C20H17ClN6O2S — CID 23545891

IUPAC1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc(NCc3ccc(Cl)cc3)cc(-c3cnco3)n2)nc1C
InChIInChI=1S/C20H17ClN6O2S/c1-11-18(12(2)28)30-20(24-11)27-19-25-15(16-9-22-10-29-16)7-17(26-19)23-8-13-3-5-14(21)6-4-13/h3-7,9-10H,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyQGWHTLRNRJWQGM-UHFFFAOYSA-N
MW440.92 g/mol
LogP5.11
Rot. Bonds7

About 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 23545891) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID23545891
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC Name1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(Nc2nc(NCc3ccc(Cl)cc3)cc(-c3cnco3)n2)nc1C
InChIInChI=1S/C20H17ClN6O2S/c1-11-18(12(2)28)30-20(24-11)27-19-25-15(16-9-22-10-29-16)7-17(26-19)23-8-13-3-5-14(21)6-4-13/h3-7,9-10H,8H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyQGWHTLRNRJWQGM-UHFFFAOYSA-N
XLogP5.11
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 135378560
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-4-yl]amino]-4-methylpentanamide
CID 20814791
ethyl 2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87089190
1-[2-(2,4-dichloroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4185103
ethyl 2-[[4-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088373
N-[(4-chlorophenyl)methyl]-2-[(5-chloro-2-pyridinyl)amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 53365283
ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 152753969
1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
ethyl 4-methyl-2-[[4-propan-2-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87088189
1-[2-[(7-chloronaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 146096663
ethane;ethyl 2-[[4-(4-ethylpiperazin-1-yl)-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;formaldehyde
CID 142196639
ethyl 2-[[4-(2-methoxypropylamino)-6-[(4-methylsulfonylphenyl)methylamino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 87088307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 23545891) is 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(Nc2nc(NCc3ccc(Cl)cc3)cc(-c3cnco3)n2)nc1C.
What is the InChIKey of 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is QGWHTLRNRJWQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-11-18(12(2)28)30-20(24-11)27-19-25-15(16-9-22-10-29-16)7-17(26-19)23-8-13-3-5-14(21)6-4-13/h3-7,9-10H,8H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 440.92 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-chlorophenyl)methylamino]-6-(1,3-oxazol-5-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 23545891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).