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

C19H20ClN3O3 — CID 165082566

IUPAC6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one
SMILESCCCOc1c(Cl)ncc2nc(C)n(Cc3ccc(OC)cc3)c(=O)c12
InChIInChI=1S/C19H20ClN3O3/c1-4-9-26-17-16-15(10-21-18(17)20)22-12(2)23(19(16)24)11-13-5-7-14(25-3)8-6-13/h5-8,10H,4,9,11H2,1-3H3
InChIKeyHCIYQBGYOSKSMG-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.60
Rot. Bonds6

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

6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one (PubChem CID 165082566) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one
PubChem CID165082566
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one
SMILESCCCOc1c(Cl)ncc2nc(C)n(Cc3ccc(OC)cc3)c(=O)c12
InChIInChI=1S/C19H20ClN3O3/c1-4-9-26-17-16-15(10-21-18(17)20)22-12(2)23(19(16)24)11-13-5-7-14(25-3)8-6-13/h5-8,10H,4,9,11H2,1-3H3
InChIKeyHCIYQBGYOSKSMG-UHFFFAOYSA-N
XLogP3.60
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one (CID 165082566) is 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one is CCCOc1c(Cl)ncc2nc(C)n(Cc3ccc(OC)cc3)c(=O)c12.
What is the InChIKey of 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HCIYQBGYOSKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-4-9-26-17-16-15(10-21-18(17)20)22-12(2)23(19(16)24)11-13-5-7-14(25-3)8-6-13/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one?
6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one has a molecular weight of 373.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-methoxyphenyl)methyl]-2-methyl-5-propoxypyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165082566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).