N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C16H15N7O — CID 129318031

IUPACN-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)nn3)n2)c1
InChIInChI=1S/C16H15N7O/c1-3-15(24)18-11-5-4-6-12(9-11)19-16-17-8-7-13(20-16)14-10-23(2)22-21-14/h3-10H,1H2,2H3,(H,18,24)(H,17,19,20)
InChIKeyHQIJGGBTZQTMEY-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.14
Rot. Bonds5

About N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 129318031) has the molecular formula C16H15N7O and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID129318031
Molecular FormulaC16H15N7O
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC NameN-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)nn3)n2)c1
InChIInChI=1S/C16H15N7O/c1-3-15(24)18-11-5-4-6-12(9-11)19-16-17-8-7-13(20-16)14-10-23(2)22-21-14/h3-10H,1H2,2H3,(H,18,24)(H,17,19,20)
InChIKeyHQIJGGBTZQTMEY-UHFFFAOYSA-N
XLogP2.14
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]heptanamide
CID 73345816
2-chloro-N-[3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 11674510
N-[2,4-dimethyl-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 135249447
N-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162663326
N-[3-[[5-(6-chloro-5-fluoro-3-pyridinyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 170541331
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
CID 71657752
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 129318031) is N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nccc(-c3cn(C)nn3)n2)c1.
What is the InChIKey of N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HQIJGGBTZQTMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O/c1-3-15(24)18-11-5-4-6-12(9-11)19-16-17-8-7-13(20-16)14-10-23(2)22-21-14/h3-10H,1H2,2H3,(H,18,24)(H,17,19,20).
What are the key properties of N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129318031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).