ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate

C19H25N3O2S — CID 154328196

IUPACethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate
SMILESCCCc1nc(C)nc(SCC(=O)OCC)c1Cc1ccc(N)cc1
InChIInChI=1S/C19H25N3O2S/c1-4-6-17-16(11-14-7-9-15(20)10-8-14)19(22-13(3)21-17)25-12-18(23)24-5-2/h7-10H,4-6,11-12,20H2,1-3H3
InChIKeyRIWJFERKUKQWQD-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.57
Rot. Bonds8

About ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate

ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate (PubChem CID 154328196) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate
PubChem CID154328196
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate
SMILESCCCc1nc(C)nc(SCC(=O)OCC)c1Cc1ccc(N)cc1
InChIInChI=1S/C19H25N3O2S/c1-4-6-17-16(11-14-7-9-15(20)10-8-14)19(22-13(3)21-17)25-12-18(23)24-5-2/h7-10H,4-6,11-12,20H2,1-3H3
InChIKeyRIWJFERKUKQWQD-UHFFFAOYSA-N
XLogP3.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate (CID 154328196) is ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate is CCCc1nc(C)nc(SCC(=O)OCC)c1Cc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is RIWJFERKUKQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-4-6-17-16(11-14-7-9-15(20)10-8-14)19(22-13(3)21-17)25-12-18(23)24-5-2/h7-10H,4-6,11-12,20H2,1-3H3.
What are the key properties of ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 359.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-aminophenyl)methyl]-2-methyl-6-propylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 154328196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).