N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide

C28H33N5O — CID 142889051

IUPACN-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide
SMILESC=C(/C=C(\NCCC)c1ccccc1)Nc1cc(C)nc(-c2ccc(C)c(C(=O)NCC)c2)n1
InChIInChI=1S/C28H33N5O/c1-6-15-30-25(22-11-9-8-10-12-22)16-20(4)31-26-17-21(5)32-27(33-26)23-14-13-19(3)24(18-23)28(34)29-7-2/h8-14,16-18,30H,4,6-7,15H2,1-3,5H3,(H,29,34)(H,31,32,33)/b25-16-
InChIKeyCHBUPPZPZDTQIR-XYGWBWBKSA-N
MW455.61 g/mol
LogP5.48
Rot. Bonds10

About N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide

N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 142889051) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID142889051
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC NameN-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide
SMILESC=C(/C=C(\NCCC)c1ccccc1)Nc1cc(C)nc(-c2ccc(C)c(C(=O)NCC)c2)n1
InChIInChI=1S/C28H33N5O/c1-6-15-30-25(22-11-9-8-10-12-22)16-20(4)31-26-17-21(5)32-27(33-26)23-14-13-19(3)24(18-23)28(34)29-7-2/h8-14,16-18,30H,4,6-7,15H2,1-3,5H3,(H,29,34)(H,31,32,33)/b25-16-
InChIKeyCHBUPPZPZDTQIR-XYGWBWBKSA-N
XLogP5.48
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(6-methyl-2-phenylpyrimidin-4-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 167880912
N-ethyl-2-[(6-methyl-2-phenylpyrimidin-4-yl)methoxy]benzamide
CID 167803400
5-ethenyl-N-ethyl-2-methylbenzamide
CID 154815188
(Z)-3-(2-aminoethylamino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 54579039
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 56700210
6-methyl-3-(4-methylphenyl)-N-propyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315644
N-ethylbenzamide
CID 160772566
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
N-decyl-6-methyl-2-(4-phenylphenyl)pyrimidin-4-amine
CID 59340782
6-anilino-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851408
2-(4-tert-butylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 63485987
2-(4-methylphenyl)-N-[2-oxo-2-(propylamino)ethyl]quinoline-4-carboxamide
CID 9163082

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide (CID 142889051) is N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide is C=C(/C=C(\NCCC)c1ccccc1)Nc1cc(C)nc(-c2ccc(C)c(C(=O)NCC)c2)n1.
What is the InChIKey of N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is CHBUPPZPZDTQIR-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H33N5O/c1-6-15-30-25(22-11-9-8-10-12-22)16-20(4)31-26-17-21(5)32-27(33-26)23-14-13-19(3)24(18-23)28(34)29-7-2/h8-14,16-18,30H,4,6-7,15H2,1-3,5H3,(H,29,34)(H,31,32,33)/b25-16-.
What are the key properties of N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide?
N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 455.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 142889051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).