2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C12H19N3O3 — CID 136780950

IUPAC2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCCOCCc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C12H19N3O3/c1-17-6-7-18-5-3-11-14-10-8-13-4-2-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeyFDLJNQCFCYVEME-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.38
Rot. Bonds6

About 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136780950) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136780950
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCCOCCc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C12H19N3O3/c1-17-6-7-18-5-3-11-14-10-8-13-4-2-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16)
InChIKeyFDLJNQCFCYVEME-UHFFFAOYSA-N
XLogP-0.38
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136842553
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137013000
2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135741595
2-Ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136036455
2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136036456
2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 160012890
3-Methyl-2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83883368
2-Methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83883371
3-(3-Ethoxypropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483668
3-[2-[2-(2-Methoxyethoxy)ethoxy]ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483684
3-(3-Methoxypropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483827
3-[3-(2-Methoxyethoxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136780950) is 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is COCCOCCc1nc2c(c(=O)[nH]1)CCNC2.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FDLJNQCFCYVEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-6-7-18-5-3-11-14-10-8-13-4-2-9(10)12(16)15-11/h13H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 253.30 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136780950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).