(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide

C18H17N5O2 — CID 122301086

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc1
InChIInChI=1S/C18H17N5O2/c1-13-19-9-10-23(13)18-20-11-15(12-21-18)22-17(24)8-5-14-3-6-16(25-2)7-4-14/h3-12H,1-2H3,(H,22,24)/b8-5+
InChIKeyRORHFDIWKUSBPF-VMPITWQZSA-N
MW335.37 g/mol
LogP2.63
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide (PubChem CID 122301086) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide
PubChem CID122301086
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc1
InChIInChI=1S/C18H17N5O2/c1-13-19-9-10-23(13)18-20-11-15(12-21-18)22-17(24)8-5-14-3-6-16(25-2)7-4-14/h3-12H,1-2H3,(H,22,24)/b8-5+
InChIKeyRORHFDIWKUSBPF-VMPITWQZSA-N
XLogP2.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122301006
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
(E)-3-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 2547662
(E)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-phenylprop-2-enamide
CID 122312260
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 790357
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
(E)-N-(3,5-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9192243
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 71789833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide (CID 122301086) is (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is RORHFDIWKUSBPF-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13-19-9-10-23(13)18-20-11-15(12-21-18)22-17(24)8-5-14-3-6-16(25-2)7-4-14/h3-12H,1-2H3,(H,22,24)/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 335.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122301086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).