methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate

C20H27N5O2 — CID 23647909

IUPACmethyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2
InChIInChI=1S/C20H27N5O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-8-13-6-4-10-25(16(13)12-14)11-5-7-17(26)27-2/h8-9,12H,3-7,10-11H2,1-2H3,(H4,21,22,23,24)
InChIKeyCQONVFYJFFOPQX-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.58
Rot. Bonds6

About methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate

methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate (PubChem CID 23647909) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate
PubChem CID23647909
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Namemethyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2
InChIInChI=1S/C20H27N5O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-8-13-6-4-10-25(16(13)12-14)11-5-7-17(26)27-2/h8-9,12H,3-7,10-11H2,1-2H3,(H4,21,22,23,24)
InChIKeyCQONVFYJFFOPQX-UHFFFAOYSA-N
XLogP2.58
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate?
The IUPAC name of methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate (CID 23647909) is methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate?
The canonical SMILES for methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCC(=O)OC)CCC2.
What is the InChIKey of methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate?
The InChIKey is CQONVFYJFFOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-15-18(19(21)24-20(22)23-15)14-9-8-13-6-4-10-25(16(13)12-14)11-5-7-17(26)27-2/h8-9,12H,3-7,10-11H2,1-2H3,(H4,21,22,23,24).
What are the key properties of methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate?
methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate has a molecular weight of 369.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]butanoate is sourced from PubChem (CID 23647909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).