N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

C20H18ClFN4O3 — CID 44564530

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C20H18ClFN4O3/c1-3-18(27)25-20-17(29-7-6-28-2)10-16-19(26-20)15(23-11-24-16)9-12-4-5-14(22)13(21)8-12/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27)
InChIKeyFPKZEOVCLPUZDO-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.56
Rot. Bonds8

About N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564530) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564530
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C20H18ClFN4O3/c1-3-18(27)25-20-17(29-7-6-28-2)10-16-19(26-20)15(23-11-24-16)9-12-4-5-14(22)13(21)8-12/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27)
InChIKeyFPKZEOVCLPUZDO-UHFFFAOYSA-N
XLogP3.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 44564530) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is FPKZEOVCLPUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-3-18(27)25-20-17(29-7-6-28-2)10-16-19(26-20)15(23-11-24-16)9-12-4-5-14(22)13(21)8-12/h3-5,8,10-11H,1,6-7,9H2,2H3,(H,25,26,27).
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 416.84 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(2-methoxyethoxy)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).