N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide

C15H14ClN3O3 — CID 175746808

IUPACN-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ncnc(Oc2ccc(O)cc2)c1Cl
InChIInChI=1S/C15H14ClN3O3/c1-9(2)7-12(21)19-14-13(16)15(18-8-17-14)22-11-5-3-10(20)4-6-11/h3-8,20H,1-2H3,(H,17,18,19,21)
InChIKeyHKWRYURURMLYQM-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.53
Rot. Bonds4

About N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide

N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide (PubChem CID 175746808) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide
PubChem CID175746808
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC NameN-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ncnc(Oc2ccc(O)cc2)c1Cl
InChIInChI=1S/C15H14ClN3O3/c1-9(2)7-12(21)19-14-13(16)15(18-8-17-14)22-11-5-3-10(20)4-6-11/h3-8,20H,1-2H3,(H,17,18,19,21)
InChIKeyHKWRYURURMLYQM-UHFFFAOYSA-N
XLogP3.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide (CID 175746808) is N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ncnc(Oc2ccc(O)cc2)c1Cl.
What is the InChIKey of N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide?
The InChIKey is HKWRYURURMLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-9(2)7-12(21)19-14-13(16)15(18-8-17-14)22-11-5-3-10(20)4-6-11/h3-8,20H,1-2H3,(H,17,18,19,21).
What are the key properties of N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide?
N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide has a molecular weight of 319.75 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(4-hydroxyphenoxy)pyrimidin-4-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 175746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).