ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne

C32H40N4O — CID 145371369

IUPACethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne
SMILESC#CC.C=C.C=C/C(=C\CC)Nc1ncc(-c2ccc(CC(=O)Nc3cccc(C)c3)cc2)cn1.CC
InChIInChI=1S/C25H26N4O.C3H4.C2H6.C2H4/c1-4-7-22(5-2)29-25-26-16-21(17-27-25)20-12-10-19(11-13-20)15-24(30)28-23-9-6-8-18(3)14-23;1-3-2;2*1-2/h5-14,16-17H,2,4,15H2,1,3H3,(H,28,30)(H,26,27,29);1H,2H3;1-2H3;1-2H2/b22-7+;;;
InChIKeyHMZDKMNLYHTRBP-CZQYQVCQSA-N
MW496.70 g/mol
LogP7.99
Rot. Bonds8

About ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne

ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne (PubChem CID 145371369) has the molecular formula C32H40N4O and a molecular weight of 496.70 g/mol. Its IUPAC name is ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne.

Molecular Properties

Compound Nameethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne
PubChem CID145371369
Molecular FormulaC32H40N4O
Molecular Weight496.70 g/mol
Exact Mass496.32
IUPAC Nameethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne
SMILESC#CC.C=C.C=C/C(=C\CC)Nc1ncc(-c2ccc(CC(=O)Nc3cccc(C)c3)cc2)cn1.CC
InChIInChI=1S/C25H26N4O.C3H4.C2H6.C2H4/c1-4-7-22(5-2)29-25-26-16-21(17-27-25)20-12-10-19(11-13-20)15-24(30)28-23-9-6-8-18(3)14-23;1-3-2;2*1-2/h5-14,16-17H,2,4,15H2,1,3H3,(H,28,30)(H,26,27,29);1H,2H3;1-2H3;1-2H2/b22-7+;;;
InChIKeyHMZDKMNLYHTRBP-CZQYQVCQSA-N
XLogP7.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166877119
N-(6-tert-butyl-3-pyridinyl)-2-[4-[2-[[(E)-1-methyliminopent-2-en-2-yl]amino]pyrimidin-5-yl]phenyl]acetamide
CID 166877225
2-[4-(aminomethyl)phenyl]-N-(3-methylphenyl)acetamide
CID 63590654
2-[4-[2-[[(1E)-1-[ethenyl(methyl)amino]buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166877346
N-(3-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649572
N-(3-methylphenyl)-2-(prop-2-enylamino)pyrimidine-5-carboxamide
CID 109247938
2-(4-ethylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265488
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)acetamide
CID 11839743
2-(4-methoxy-3-methylphenyl)-N-(3-methylphenyl)acetamide
CID 16848486
2-(2-methoxy-5-methylphenyl)-N-(3-methylphenyl)acetamide
CID 9039136
2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 49335487

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne?
The IUPAC name of ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne (CID 145371369) is ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne.
What is the SMILES notation for ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne?
The canonical SMILES for ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne is C#CC.C=C.C=C/C(=C\CC)Nc1ncc(-c2ccc(CC(=O)Nc3cccc(C)c3)cc2)cn1.CC.
What is the InChIKey of ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne?
The InChIKey is HMZDKMNLYHTRBP-CZQYQVCQSA-N. The full InChI is InChI=1S/C25H26N4O.C3H4.C2H6.C2H4/c1-4-7-22(5-2)29-25-26-16-21(17-27-25)20-12-10-19(11-13-20)15-24(30)28-23-9-6-8-18(3)14-23;1-3-2;2*1-2/h5-14,16-17H,2,4,15H2,1,3H3,(H,28,30)(H,26,27,29);1H,2H3;1-2H3;1-2H2/b22-7+;;;.
What are the key properties of ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne?
ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne has a molecular weight of 496.70 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-[4-[2-[[(3E)-hexa-1,3-dien-3-yl]amino]pyrimidin-5-yl]phenyl]-N-(3-methylphenyl)acetamide;prop-1-yne is sourced from PubChem (CID 145371369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).