(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

C19H20N6O — CID 108821538

IUPAC(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H20N6O/c1-15-5-2-3-6-17(15)23-18(26)16(13-20)14-24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8,14H,9-12H2,1H3,(H,23,26)/b16-14-
InChIKeyCCLKVHWQISBSHU-PEZBUJJGSA-N
MW348.41 g/mol
LogP1.95
Rot. Bonds4

About (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108821538) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108821538
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H20N6O/c1-15-5-2-3-6-17(15)23-18(26)16(13-20)14-24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8,14H,9-12H2,1H3,(H,23,26)/b16-14-
InChIKeyCCLKVHWQISBSHU-PEZBUJJGSA-N
XLogP1.95
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
(E)-2-cyano-N-(2-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683205
(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841993
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108840880
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108821538) is (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2ncccn2)CC1.
What is the InChIKey of (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is CCLKVHWQISBSHU-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H20N6O/c1-15-5-2-3-6-17(15)23-18(26)16(13-20)14-24-9-11-25(12-10-24)19-21-7-4-8-22-19/h2-8,14H,9-12H2,1H3,(H,23,26)/b16-14-.
What are the key properties of (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 348.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108821538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).