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

C17H17Cl2N3O — CID 134792438

IUPAC2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)CCl)CC2
InChIInChI=1S/C17H17Cl2N3O/c1-2-15-20-14-7-8-22(16(23)9-18)10-13(14)17(21-15)11-3-5-12(19)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKBGODQUJCLJTBD-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.48
Rot. Bonds3

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

2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 134792438) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID134792438
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)CCl)CC2
InChIInChI=1S/C17H17Cl2N3O/c1-2-15-20-14-7-8-22(16(23)9-18)10-13(14)17(21-15)11-3-5-12(19)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKBGODQUJCLJTBD-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 134792438) is 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CCc1nc2c(c(-c3ccc(Cl)cc3)n1)CN(C(=O)CCl)CC2.
What is the InChIKey of 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is KBGODQUJCLJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c1-2-15-20-14-7-8-22(16(23)9-18)10-13(14)17(21-15)11-3-5-12(19)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 350.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 134792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).