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

C20H21N5O4 — CID 122301006

IUPAC(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc(OC)c1OC
InChIInChI=1S/C20H21N5O4/c1-13-21-7-8-25(13)20-22-11-15(12-23-20)24-18(26)6-5-14-9-16(27-2)19(29-4)17(10-14)28-3/h5-12H,1-4H3,(H,24,26)/b6-5+
InChIKeyJIUZNKFHQPJLAX-AATRIKPKSA-N
MW395.42 g/mol
LogP2.65
Rot. Bonds7

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

(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 122301006) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID122301006
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc(OC)c1OC
InChIInChI=1S/C20H21N5O4/c1-13-21-7-8-25(13)20-22-11-15(12-23-20)24-18(26)6-5-14-9-16(27-2)19(29-4)17(10-14)28-3/h5-12H,1-4H3,(H,24,26)/b6-5+
InChIKeyJIUZNKFHQPJLAX-AATRIKPKSA-N
XLogP2.65
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122301086
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122299297
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 71789833
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
(E)-3-(3,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26703055
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 122301006) is (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cnc(-n3ccnc3C)nc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is JIUZNKFHQPJLAX-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-13-21-7-8-25(13)20-22-11-15(12-23-20)24-18(26)6-5-14-9-16(27-2)19(29-4)17(10-14)28-3/h5-12H,1-4H3,(H,24,26)/b6-5+.
What are the key properties of (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 395.42 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122301006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).