6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one

C20H23ClN4O3 — CID 155463858

IUPAC6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(C)nc3cnc(Cl)c(OCCN(C)C)c3c2=O)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-23-16-11-22-19(21)18(28-10-9-24(2)3)17(16)20(26)25(13)12-14-5-7-15(27-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3
InChIKeyHJOFNESOWBPPIV-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.75
Rot. Bonds7

About 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one

6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 155463858) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID155463858
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cn2c(C)nc3cnc(Cl)c(OCCN(C)C)c3c2=O)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-23-16-11-22-19(21)18(28-10-9-24(2)3)17(16)20(26)25(13)12-14-5-7-15(27-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3
InChIKeyHJOFNESOWBPPIV-UHFFFAOYSA-N
XLogP2.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one (CID 155463858) is 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is COc1ccc(Cn2c(C)nc3cnc(Cl)c(OCCN(C)C)c3c2=O)cc1.
What is the InChIKey of 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HJOFNESOWBPPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-23-16-11-22-19(21)18(28-10-9-24(2)3)17(16)20(26)25(13)12-14-5-7-15(27-4)8-6-14/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one?
6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 402.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-(dimethylamino)ethoxy]-3-[(4-methoxyphenyl)methyl]-2-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155463858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).