ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate

C19H23N5O3 — CID 51352568

IUPACethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2c1C
InChIInChI=1S/C19H23N5O3/c1-5-26-18(25)16-10(4)12-6-11(9(2)3)14(7-13(12)23-16)27-15-8-22-19(21)24-17(15)20/h6-9,23H,5H2,1-4H3,(H4,20,21,22,24)
InChIKeyUQPNKQFNOCNPKB-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.52
Rot. Bonds5

About ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate

ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate (PubChem CID 51352568) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate
PubChem CID51352568
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2c1C
InChIInChI=1S/C19H23N5O3/c1-5-26-18(25)16-10(4)12-6-11(9(2)3)14(7-13(12)23-16)27-15-8-22-19(21)24-17(15)20/h6-9,23H,5H2,1-4H3,(H4,20,21,22,24)
InChIKeyUQPNKQFNOCNPKB-UHFFFAOYSA-N
XLogP3.52
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 17757568
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate (CID 51352568) is ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc2c1C.
What is the InChIKey of ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate?
The InChIKey is UQPNKQFNOCNPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-5-26-18(25)16-10(4)12-6-11(9(2)3)14(7-13(12)23-16)27-15-8-22-19(21)24-17(15)20/h6-9,23H,5H2,1-4H3,(H4,20,21,22,24).
What are the key properties of ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate?
ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylate is sourced from PubChem (CID 51352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).