2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C20H20FN5O — CID 110618816

IUPAC2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1
InChIInChI=1S/C20H20FN5O/c1-14(11-16-5-3-4-6-18(16)21)19(27)25-7-9-26(10-8-25)20-23-15(2)12-17(13-22)24-20/h3-6,11-12H,7-10H2,1-2H3/b14-11+
InChIKeyXXNQCVSWRFCKOW-SDNWHVSQSA-N
MW365.41 g/mol
LogP2.55
Rot. Bonds3

About 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110618816) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110618816
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESC/C(=C\c1ccccc1F)C(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1
InChIInChI=1S/C20H20FN5O/c1-14(11-16-5-3-4-6-18(16)21)19(27)25-7-9-26(10-8-25)20-23-15(2)12-17(13-22)24-20/h3-6,11-12H,7-10H2,1-2H3/b14-11+
InChIKeyXXNQCVSWRFCKOW-SDNWHVSQSA-N
XLogP2.55
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110298665
(E)-3-(2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 110298667
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
(E)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylprop-2-en-1-one
CID 110417316
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618820
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
4-(4-cyano-6-methylpyrimidin-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 110404200

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110618816) is 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is C/C(=C\c1ccccc1F)C(=O)N1CCN(c2nc(C)cc(C#N)n2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is XXNQCVSWRFCKOW-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-14(11-16-5-3-4-6-18(16)21)19(27)25-7-9-26(10-8-25)20-23-15(2)12-17(13-22)24-20/h3-6,11-12H,7-10H2,1-2H3/b14-11+.
What are the key properties of 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110618816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).