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

C19H25N5O2 — CID 23647908

IUPACmethyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2
InChIInChI=1S/C19H25N5O2/c1-3-14-17(18(20)23-19(21)22-14)13-7-6-12-5-4-9-24(15(12)11-13)10-8-16(25)26-2/h6-7,11H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)
InChIKeyOOXSSXPKHGFWIG-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.19
Rot. Bonds5

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

methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate (PubChem CID 23647908) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate
PubChem CID23647908
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Namemethyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2
InChIInChI=1S/C19H25N5O2/c1-3-14-17(18(20)23-19(21)22-14)13-7-6-12-5-4-9-24(15(12)11-13)10-8-16(25)26-2/h6-7,11H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)
InChIKeyOOXSSXPKHGFWIG-UHFFFAOYSA-N
XLogP2.19
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The IUPAC name of methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate (CID 23647908) is methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The canonical SMILES for methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate is CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)OC)CCC2.
What is the InChIKey of methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The InChIKey is OOXSSXPKHGFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-14-17(18(20)23-19(21)22-14)13-7-6-12-5-4-9-24(15(12)11-13)10-8-16(25)26-2/h6-7,11H,3-5,8-10H2,1-2H3,(H4,20,21,22,23).
What are the key properties of methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate?
methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate has a molecular weight of 355.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(2,4-diamino-6-ethylpyrimidin-5-yl)-3,4-dihydro-2H-quinolin-1-yl]propanoate is sourced from PubChem (CID 23647908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).