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

C21H29N5O2 — CID 23647910

IUPACmethyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2
InChIInChI=1S/C21H29N5O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-9-14-7-6-12-26(17(14)13-15)11-5-4-8-18(27)28-2/h9-10,13H,3-8,11-12H2,1-2H3,(H4,22,23,24,25)
InChIKeyKOZVNMWDJGMEPW-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.97
Rot. Bonds7

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

methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate (PubChem CID 23647910) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate
PubChem CID23647910
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Namemethyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2
InChIInChI=1S/C21H29N5O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-9-14-7-6-12-26(17(14)13-15)11-5-4-8-18(27)28-2/h9-10,13H,3-8,11-12H2,1-2H3,(H4,22,23,24,25)
InChIKeyKOZVNMWDJGMEPW-UHFFFAOYSA-N
XLogP2.97
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The IUPAC name of methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate (CID 23647910) is methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCCC(=O)OC)CCC2.
What is the InChIKey of methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
The InChIKey is KOZVNMWDJGMEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-3-16-19(20(22)25-21(23)24-16)15-10-9-14-7-6-12-26(17(14)13-15)11-5-4-8-18(27)28-2/h9-10,13H,3-8,11-12H2,1-2H3,(H4,22,23,24,25).
What are the key properties of methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate?
methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate has a molecular weight of 383.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]pentanoate is sourced from PubChem (CID 23647910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).