3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

C13H17N7O — CID 171139386

IUPAC3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCCn1cnnc1CCNC(=O)C=Cc1cnc(N)nc1
InChIInChI=1S/C13H17N7O/c1-2-20-9-18-19-11(20)5-6-15-12(21)4-3-10-7-16-13(14)17-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,15,21)(H2,14,16,17)
InChIKeyFCGCLUZBDDAWJW-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.04
Rot. Bonds6

About 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 171139386) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID171139386
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESCCn1cnnc1CCNC(=O)C=Cc1cnc(N)nc1
InChIInChI=1S/C13H17N7O/c1-2-20-9-18-19-11(20)5-6-15-12(21)4-3-10-7-16-13(14)17-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,15,21)(H2,14,16,17)
InChIKeyFCGCLUZBDDAWJW-UHFFFAOYSA-N
XLogP0.04
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
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-aminophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 115344130
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 131921982
(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide
CID 131924333
3-(2-amino-6-methylpyrimidin-4-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118775753
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 172666099
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-[1,2]oxazolo[3,4-b]pyridine-3-carboxamide
CID 138810278
ethyl 3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylate
CID 106304050
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
(E)-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 75533647
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 72690415
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 72928708

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 171139386) is 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is CCn1cnnc1CCNC(=O)C=Cc1cnc(N)nc1.
What is the InChIKey of 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is FCGCLUZBDDAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-2-20-9-18-19-11(20)5-6-15-12(21)4-3-10-7-16-13(14)17-8-10/h3-4,7-9H,2,5-6H2,1H3,(H,15,21)(H2,14,16,17).
What are the key properties of 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 287.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-5-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 171139386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).