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

C18H14ClFN4O2 — CID 44564529

IUPACN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H14ClFN4O2/c1-3-16(25)23-18-15(26-2)8-14-17(24-18)13(21-9-22-14)7-10-4-5-12(20)11(19)6-10/h3-6,8-9H,1,7H2,2H3,(H,23,24,25)
InChIKeyHAPCXWXXDHZDQW-UHFFFAOYSA-N
MW372.79 g/mol
LogP3.54
Rot. Bonds5

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

N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 44564529) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID44564529
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC NameN-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C18H14ClFN4O2/c1-3-16(25)23-18-15(26-2)8-14-17(24-18)13(21-9-22-14)7-10-4-5-12(20)11(19)6-10/h3-6,8-9H,1,7H2,2H3,(H,23,24,25)
InChIKeyHAPCXWXXDHZDQW-UHFFFAOYSA-N
XLogP3.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 44564529) is N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is HAPCXWXXDHZDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-3-16(25)23-18-15(26-2)8-14-17(24-18)13(21-9-22-14)7-10-4-5-12(20)11(19)6-10/h3-6,8-9H,1,7H2,2H3,(H,23,24,25).
What are the key properties of N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 372.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).