ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate

C19H20N4O3S — CID 67350840

IUPACethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(-c3sc(COC)nc3C)n2)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-26-18(24)13-5-7-14(8-6-13)22-19-20-10-9-15(23-19)17-12(2)21-16(27-17)11-25-3/h5-10H,4,11H2,1-3H3,(H,20,22,23)
InChIKeyBLXCPCLXNKGGDI-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.98
Rot. Bonds7

About ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 67350840) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate
PubChem CID67350840
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(-c3sc(COC)nc3C)n2)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-26-18(24)13-5-7-14(8-6-13)22-19-20-10-9-15(23-19)17-12(2)21-16(27-17)11-25-3/h5-10H,4,11H2,1-3H3,(H,20,22,23)
InChIKeyBLXCPCLXNKGGDI-UHFFFAOYSA-N
XLogP3.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

[4-[[4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]-methylcarbamic acid
CID 67347692
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenol
CID 6539292
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
ethyl 4-[[4-(dipropylamino)pyrimidin-2-yl]amino]benzoate
CID 112901242
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate (CID 67350840) is ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(-c3sc(COC)nc3C)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is BLXCPCLXNKGGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-26-18(24)13-5-7-14(8-6-13)22-19-20-10-9-15(23-19)17-12(2)21-16(27-17)11-25-3/h5-10H,4,11H2,1-3H3,(H,20,22,23).
What are the key properties of ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 67350840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).