(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide

C12H13ClN4O — CID 108829814

IUPAC(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN4O/c1-8(2)17-12(18)9(5-14)6-15-11-4-3-10(13)7-16-11/h3-4,6-8H,1-2H3,(H,15,16)(H,17,18)/b9-6-
InChIKeyZEEIVKWUESTMML-TWGQIWQCSA-N
MW264.72 g/mol
LogP2.08
Rot. Bonds4

About (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide

(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 108829814) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID108829814
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN4O/c1-8(2)17-12(18)9(5-14)6-15-11-4-3-10(13)7-16-11/h3-4,6-8H,1-2H3,(H,15,16)(H,17,18)/b9-6-
InChIKeyZEEIVKWUESTMML-TWGQIWQCSA-N
XLogP2.08
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108829739
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108860625
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108833159
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108834437
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl chloride
CID 152602540

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide (CID 108829814) is (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C\Nc1ccc(Cl)cn1.
What is the InChIKey of (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is ZEEIVKWUESTMML-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-8(2)17-12(18)9(5-14)6-15-11-4-3-10(13)7-16-11/h3-4,6-8H,1-2H3,(H,15,16)(H,17,18)/b9-6-.
What are the key properties of (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide?
(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 264.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).