ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate

C23H20N4O2S — CID 108775811

IUPACethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H20N4O2S/c1-2-29-23(28)19-13-24-15-26-21(19)25-12-16-7-6-10-18(11-16)22-27-20(14-30-22)17-8-4-3-5-9-17/h3-11,13-15H,2,12H2,1H3,(H,24,25,26)
InChIKeySTKULUZBXBSUMI-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.06
Rot. Bonds7

About ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate

ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 108775811) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID108775811
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Nameethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C23H20N4O2S/c1-2-29-23(28)19-13-24-15-26-21(19)25-12-16-7-6-10-18(11-16)22-27-20(14-30-22)17-8-4-3-5-9-17/h3-11,13-15H,2,12H2,1H3,(H,24,25,26)
InChIKeySTKULUZBXBSUMI-UHFFFAOYSA-N
XLogP5.06
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
2-(3,5-dimethylphenoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738591
2-(2-methoxyethoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738527
3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
CID 108775820
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 108761369
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
5-methyl-1-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 108738561
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate (CID 108775811) is ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is STKULUZBXBSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-29-23(28)19-13-24-15-26-21(19)25-12-16-7-6-10-18(11-16)22-27-20(14-30-22)17-8-4-3-5-9-17/h3-11,13-15H,2,12H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108775811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).