(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide

C15H12ClN5O — CID 108835918

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H12ClN5O/c16-13-5-2-1-4-11(13)9-20-14(22)12(8-17)10-21-15-18-6-3-7-19-15/h1-7,10H,9H2,(H,20,22)(H,18,19,21)/b12-10-
InChIKeyJZJTWWWIMFKKGY-BENRWUELSA-N
MW313.75 g/mol
LogP2.27
Rot. Bonds5

About (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide (PubChem CID 108835918) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
PubChem CID108835918
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ncccn1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C15H12ClN5O/c16-13-5-2-1-4-11(13)9-20-14(22)12(8-17)10-21-15-18-6-3-7-19-15/h1-7,10H,9H2,(H,20,22)(H,18,19,21)/b12-10-
InChIKeyJZJTWWWIMFKKGY-BENRWUELSA-N
XLogP2.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108836033
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
CID 59578757
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835915
tert-butyl N-[2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108836137

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide (CID 108835918) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide is N#C/C(=C/Nc1ncccn1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The InChIKey is JZJTWWWIMFKKGY-BENRWUELSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-13-5-2-1-4-11(13)9-20-14(22)12(8-17)10-21-15-18-6-3-7-19-15/h1-7,10H,9H2,(H,20,22)(H,18,19,21)/b12-10-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide has a molecular weight of 313.75 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).