(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide

C16H14N6O2 — CID 108818586

IUPAC(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ncccn1)c1ccc(N)cc1
InChIInChI=1S/C16H14N6O2/c1-11(23)22(14-5-3-13(18)4-6-14)15(24)12(9-17)10-21-16-19-7-2-8-20-16/h2-8,10H,18H2,1H3,(H,19,20,21)/b12-10-
InChIKeyXLYSJEOOHATDSI-BENRWUELSA-N
MW322.33 g/mol
LogP1.46
Rot. Bonds4

About (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide

(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide (PubChem CID 108818586) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
PubChem CID108818586
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
SMILESCC(=O)N(C(=O)/C(C#N)=C\Nc1ncccn1)c1ccc(N)cc1
InChIInChI=1S/C16H14N6O2/c1-11(23)22(14-5-3-13(18)4-6-14)15(24)12(9-17)10-21-16-19-7-2-8-20-16/h2-8,10H,18H2,1H3,(H,19,20,21)/b12-10-
InChIKeyXLYSJEOOHATDSI-BENRWUELSA-N
XLogP1.46
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108818296
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108818802
(Z)-N-acetyl-N-(4-aminophenyl)-3-(3-chloroanilino)-2-cyanoprop-2-enamide
CID 108818528
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108818642
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108818550
4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108818450
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide
CID 108818871
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108818516
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108818708
(Z)-N-acetyl-N-(4-aminophenyl)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108818970
(Z)-N-acetyl-N-(4-aminophenyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108818956

Frequently Asked Questions

What is the IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide (CID 108818586) is (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide is CC(=O)N(C(=O)/C(C#N)=C\Nc1ncccn1)c1ccc(N)cc1.
What is the InChIKey of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
The InChIKey is XLYSJEOOHATDSI-BENRWUELSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-11(23)22(14-5-3-13(18)4-6-14)15(24)12(9-17)10-21-16-19-7-2-8-20-16/h2-8,10H,18H2,1H3,(H,19,20,21)/b12-10-.
What are the key properties of (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide?
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide has a molecular weight of 322.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108818586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).