N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide

C17H18N4O2 — CID 23247291

IUPACN-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1
InChIInChI=1S/C17H18N4O2/c1-11-9-12(2)20-17(19-11)18-10-15(13(3)22)21-16(23)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,21,23)(H,18,19,20)/b15-10-
InChIKeyPUXGEIDTFHNIII-GDNBJRDFSA-N
MW310.36 g/mol
LogP2.37
Rot. Bonds5

About N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide

N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide (PubChem CID 23247291) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
PubChem CID23247291
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1
InChIInChI=1S/C17H18N4O2/c1-11-9-12(2)20-17(19-11)18-10-15(13(3)22)21-16(23)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,21,23)(H,18,19,20)/b15-10-
InChIKeyPUXGEIDTFHNIII-GDNBJRDFSA-N
XLogP2.37
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-hydrazinyl-1-[(4-methylpyrimidin-2-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 1483134
methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 177383451
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
CID 23247284
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798
4,6-dimethyl-N-[(Z)-1-phenylethylideneamino]pyrimidine-2-carboxamide
CID 6273255
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 741406
(E)-2-benzamidobut-2-enoic acid
CID 15472529
[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
CID 14045751
1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea
CID 851774
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10532869
methyl (Z)-2-benzamido-3-(2-hydroxyanilino)prop-2-enoate
CID 14443750

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide (CID 23247291) is N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide is CC(=O)/C(=C/Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide?
The InChIKey is PUXGEIDTFHNIII-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-9-12(2)20-17(19-11)18-10-15(13(3)22)21-16(23)14-7-5-4-6-8-14/h4-10H,1-3H3,(H,21,23)(H,18,19,20)/b15-10-.
What are the key properties of N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide?
N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide has a molecular weight of 310.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide is sourced from PubChem (CID 23247291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).