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

C17H12ClFN4O — CID 44564526

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C17H12ClFN4O/c1-2-16(24)22-15-6-5-13-17(23-15)14(21-9-20-13)8-10-3-4-12(19)11(18)7-10/h2-7,9H,1,8H2,(H,22,23,24)
InChIKeyYBZDFXKFZUDAAC-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.53
Rot. Bonds4

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

N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564526) has the molecular formula C17H12ClFN4O and a molecular weight of 342.76 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564526
Molecular FormulaC17H12ClFN4O
Molecular Weight342.76 g/mol
Exact Mass342.07
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C17H12ClFN4O/c1-2-16(24)22-15-6-5-13-17(23-15)14(21-9-20-13)8-10-3-4-12(19)11(18)7-10/h2-7,9H,1,8H2,(H,22,23,24)
InChIKeyYBZDFXKFZUDAAC-UHFFFAOYSA-N
XLogP3.53
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 44564526) is N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is YBZDFXKFZUDAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O/c1-2-16(24)22-15-6-5-13-17(23-15)14(21-9-20-13)8-10-3-4-12(19)11(18)7-10/h2-7,9H,1,8H2,(H,22,23,24).
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 342.76 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).