ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate

C19H25N5O4 — CID 23323072

IUPACethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1
InChIInChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24)
InChIKeyOXTWQTKRHYYFRQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.40
Rot. Bonds6

About ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate

ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 23323072) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID23323072
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nameethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1
InChIInChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24)
InChIKeyOXTWQTKRHYYFRQ-UHFFFAOYSA-N
XLogP1.40
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 23323072) is ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1.
What is the InChIKey of ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is OXTWQTKRHYYFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24).
What are the key properties of ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-diaminopyrimidin-5-yl)methyl]-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 23323072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).