N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide

C14H11ClN4O2 — CID 123515071

IUPACN-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
SMILESO=C(C=CC(=O)Nc1ccncn1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClN4O2/c15-10-2-1-3-11(8-10)18-13(20)4-5-14(21)19-12-6-7-16-9-17-12/h1-9H,(H,18,20)(H,16,17,19,21)
InChIKeyMLGIXQMDKZPTHG-UHFFFAOYSA-N
MW302.72 g/mol
LogP2.26
Rot. Bonds4

About N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide

N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide (PubChem CID 123515071) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
PubChem CID123515071
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC NameN-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide
SMILESO=C(C=CC(=O)Nc1ccncn1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClN4O2/c15-10-2-1-3-11(8-10)18-13(20)4-5-14(21)19-12-6-7-16-9-17-12/h1-9H,(H,18,20)(H,16,17,19,21)
InChIKeyMLGIXQMDKZPTHG-UHFFFAOYSA-N
XLogP2.26
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148186
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
3-(3-chlorophenyl)-N-pyridin-2-ylprop-2-enamide
CID 4677727
5-chloro-2-hydroxy-N-pyrimidin-4-ylbenzamide
CID 156706077
(E)-N-(3-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 53385625
(E)-N-(3-chlorophenyl)-3-quinoxalin-2-ylprop-2-enamide
CID 26086334
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
CID 54727747
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
CID 162332923
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide (CID 123515071) is N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide is O=C(C=CC(=O)Nc1ccncn1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide?
The InChIKey is MLGIXQMDKZPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c15-10-2-1-3-11(8-10)18-13(20)4-5-14(21)19-12-6-7-16-9-17-12/h1-9H,(H,18,20)(H,16,17,19,21).
What are the key properties of N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide?
N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide has a molecular weight of 302.72 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-pyrimidin-4-ylbut-2-enediamide is sourced from PubChem (CID 123515071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).