2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

C20H24ClN3O4 — CID 162669416

IUPAC2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCOc1nc2c(c(OC)n1)N(C(=O)CCl)C(CCc1ccccc1OC)CC2
InChIInChI=1S/C20H24ClN3O4/c1-26-16-7-5-4-6-13(16)8-9-14-10-11-15-18(24(14)17(25)12-21)19(27-2)23-20(22-15)28-3/h4-7,14H,8-12H2,1-3H3
InChIKeyYDBHOVNURYOTNP-UHFFFAOYSA-N
MW405.88 g/mol
LogP3.02
Rot. Bonds7

About 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone

2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (PubChem CID 162669416) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
PubChem CID162669416
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
SMILESCOc1nc2c(c(OC)n1)N(C(=O)CCl)C(CCc1ccccc1OC)CC2
InChIInChI=1S/C20H24ClN3O4/c1-26-16-7-5-4-6-13(16)8-9-14-10-11-15-18(24(14)17(25)12-21)19(27-2)23-20(22-15)28-3/h4-7,14H,8-12H2,1-3H3
InChIKeyYDBHOVNURYOTNP-UHFFFAOYSA-N
XLogP3.02
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone (CID 162669416) is 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is COc1nc2c(c(OC)n1)N(C(=O)CCl)C(CCc1ccccc1OC)CC2.
What is the InChIKey of 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
The InChIKey is YDBHOVNURYOTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-26-16-7-5-4-6-13(16)8-9-14-10-11-15-18(24(14)17(25)12-21)19(27-2)23-20(22-15)28-3/h4-7,14H,8-12H2,1-3H3.
What are the key properties of 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone?
2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone has a molecular weight of 405.88 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,4-dimethoxy-6-[2-(2-methoxyphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 162669416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).