3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide

C15H10ClFN4O3 — CID 4610199

IUPAC3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C15H10ClFN4O3/c1-23-12-5-8(4-9(6-18)13(19)22)2-3-11(12)24-14-10(17)7-20-15(16)21-14/h2-5,7H,1H3,(H2,19,22)
InChIKeyBIORZRUGSCUZCF-UHFFFAOYSA-N
MW348.72 g/mol
LogP2.46
Rot. Bonds5

About 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide

3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 4610199) has the molecular formula C15H10ClFN4O3 and a molecular weight of 348.72 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID4610199
Molecular FormulaC15H10ClFN4O3
Molecular Weight348.72 g/mol
Exact Mass348.04
IUPAC Name3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(N)=O)ccc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C15H10ClFN4O3/c1-23-12-5-8(4-9(6-18)13(19)22)2-3-11(12)24-14-10(17)7-20-15(16)21-14/h2-5,7H,1H3,(H2,19,22)
InChIKeyBIORZRUGSCUZCF-UHFFFAOYSA-N
XLogP2.46
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 18530722
(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126013955
2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78565472
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126324966
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide (CID 4610199) is 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(N)=O)ccc1Oc1nc(Cl)ncc1F.
What is the InChIKey of 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is BIORZRUGSCUZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O3/c1-23-12-5-8(4-9(6-18)13(19)22)2-3-11(12)24-14-10(17)7-20-15(16)21-14/h2-5,7H,1H3,(H2,19,22).
What are the key properties of 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide?
3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 348.72 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 4610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).