methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C12H18N4O4 — CID 135408991

IUPACmethyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOC(=O)N1CCc2c(nc(N(C)CCO)[nH]c2=O)C1
InChIInChI=1S/C12H18N4O4/c1-15(5-6-17)11-13-9-7-16(12(19)20-2)4-3-8(9)10(18)14-11/h17H,3-7H2,1-2H3,(H,13,14,18)
InChIKeyOIXLLXKUECLEBI-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.68
Rot. Bonds3

About methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 135408991) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID135408991
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOC(=O)N1CCc2c(nc(N(C)CCO)[nH]c2=O)C1
InChIInChI=1S/C12H18N4O4/c1-15(5-6-17)11-13-9-7-16(12(19)20-2)4-3-8(9)10(18)14-11/h17H,3-7H2,1-2H3,(H,13,14,18)
InChIKeyOIXLLXKUECLEBI-UHFFFAOYSA-N
XLogP-0.68
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 135408991) is methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is COC(=O)N1CCc2c(nc(N(C)CCO)[nH]c2=O)C1.
What is the InChIKey of methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is OIXLLXKUECLEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15(5-6-17)11-13-9-7-16(12(19)20-2)4-3-8(9)10(18)14-11/h17H,3-7H2,1-2H3,(H,13,14,18).
What are the key properties of methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 282.30 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxyethyl(methyl)amino]-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 135408991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).