ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide

C23H38N4O — CID 144952657

IUPACethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(C)nc(C)c2C)c1.CC.CC.CC
InChIInChI=1S/C17H20N4O.3C2H6/c1-5-16(22)21-15-8-6-7-14(9-15)10-18-17-11(2)12(3)19-13(4)20-17;3*1-2/h5-9H,1,10H2,2-4H3,(H,21,22)(H,18,19,20);3*1-2H3
InChIKeyUUEDUHBNPIVRNB-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.22
Rot. Bonds5

About ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide

ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 144952657) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
PubChem CID144952657
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Nameethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(C)nc(C)c2C)c1.CC.CC.CC
InChIInChI=1S/C17H20N4O.3C2H6/c1-5-16(22)21-15-8-6-7-14(9-15)10-18-17-11(2)12(3)19-13(4)20-17;3*1-2/h5-9H,1,10H2,2-4H3,(H,21,22)(H,18,19,20);3*1-2H3
InChIKeyUUEDUHBNPIVRNB-UHFFFAOYSA-N
XLogP6.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]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-[[(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide
CID 56563652
N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475753
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952668
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123805449
N-[3-[3-(4-hydroxy-2-methyl-1,3-benzothiazol-6-yl)prop-2-ynyl]phenyl]prop-2-enamide
CID 164981350
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
CID 148985533
[3-[[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197097

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide (CID 144952657) is ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(C)nc(C)c2C)c1.CC.CC.CC.
What is the InChIKey of ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is UUEDUHBNPIVRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O.3C2H6/c1-5-16(22)21-15-8-6-7-14(9-15)10-18-17-11(2)12(3)19-13(4)20-17;3*1-2/h5-9H,1,10H2,2-4H3,(H,21,22)(H,18,19,20);3*1-2H3.
What are the key properties of ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide?
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 386.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144952657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).