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

C21H23N5O3 — CID 71789833

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(-n3nc(C)c(C)c3C)nc2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-13-14(2)25-26(15(13)3)21-22-11-17(12-23-21)24-20(27)9-7-16-6-8-18(28-4)19(10-16)29-5/h6-12H,1-5H3,(H,24,27)/b9-7+
InChIKeySLFVTDPDQLCAMJ-VQHVLOKHSA-N
MW393.45 g/mol
LogP3.26
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide (PubChem CID 71789833) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
PubChem CID71789833
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cnc(-n3nc(C)c(C)c3C)nc2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-13-14(2)25-26(15(13)3)21-22-11-17(12-23-21)24-20(27)9-7-16-6-8-18(28-4)19(10-16)29-5/h6-12H,1-5H3,(H,24,27)/b9-7+
InChIKeySLFVTDPDQLCAMJ-VQHVLOKHSA-N
XLogP3.26
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71789950
3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enamide
CID 71960697
3,4,5-trimethoxy-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]benzamide
CID 121112526
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-3-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 26956071
(E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24659416
(E)-N-[2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122301006
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 6139654
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide (CID 71789833) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cnc(-n3nc(C)c(C)c3C)nc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is SLFVTDPDQLCAMJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-14(2)25-26(15(13)3)21-22-11-17(12-23-21)24-20(27)9-7-16-6-8-18(28-4)19(10-16)29-5/h6-12H,1-5H3,(H,24,27)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 71789833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).