2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid

C22H20ClN5O2S — CID 90338636

IUPAC2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O2S/c1-3-15-12(2)25-21(17-8-9-18(23)31-17)28-20(15)26-14-6-4-13(5-7-14)10-19-24-11-16(27-19)22(29)30/h4-9,11H,3,10H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)
InChIKeyBIWFIZFMRXZFDC-UHFFFAOYSA-N
MW453.96 g/mol
LogP5.49
Rot. Bonds7

About 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid

2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid (PubChem CID 90338636) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid
PubChem CID90338636
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C22H20ClN5O2S/c1-3-15-12(2)25-21(17-8-9-18(23)31-17)28-20(15)26-14-6-4-13(5-7-14)10-19-24-11-16(27-19)22(29)30/h4-9,11H,3,10H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)
InChIKeyBIWFIZFMRXZFDC-UHFFFAOYSA-N
XLogP5.49
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid (CID 90338636) is 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(Cc2ncc(C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BIWFIZFMRXZFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-3-15-12(2)25-21(17-8-9-18(23)31-17)28-20(15)26-14-6-4-13(5-7-14)10-19-24-11-16(27-19)22(29)30/h4-9,11H,3,10H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28).
What are the key properties of 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid?
2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 453.96 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]methyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 90338636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).