(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide

C19H21N5O3 — CID 110493323

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)c1
InChIInChI=1S/C19H21N5O3/c1-12-9-13(2)24-17(22-23-19(24)21-12)11-20-18(25)8-5-14-10-15(26-3)6-7-16(14)27-4/h5-10H,11H2,1-4H3,(H,20,25)/b8-5+
InChIKeyNDSBUAFZKYHKBI-VMPITWQZSA-N
MW367.41 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide (PubChem CID 110493323) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide
PubChem CID110493323
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)c1
InChIInChI=1S/C19H21N5O3/c1-12-9-13(2)24-17(22-23-19(24)21-12)11-20-18(25)8-5-14-10-15(26-3)6-7-16(14)27-4/h5-10H,11H2,1-4H3,(H,20,25)/b8-5+
InChIKeyNDSBUAFZKYHKBI-VMPITWQZSA-N
XLogP2.09
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide (CID 110493323) is (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide?
The InChIKey is NDSBUAFZKYHKBI-VMPITWQZSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-9-13(2)24-17(22-23-19(24)21-12)11-20-18(25)8-5-14-10-15(26-3)6-7-16(14)27-4/h5-10H,11H2,1-4H3,(H,20,25)/b8-5+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide has a molecular weight of 367.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 110493323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).