(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C21H24Cl2N4O — CID 26953725

IUPAC(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H24Cl2N4O/c1-14(2)21-24-15(3)13-18(25-21)26-9-11-27(12-10-26)19(28)8-7-16-5-4-6-17(22)20(16)23/h4-8,13-14H,9-12H2,1-3H3/b8-7+
InChIKeyANMOFVLPGRNCCW-BQYQJAHWSA-N
MW419.36 g/mol
LogP4.58
Rot. Bonds4

About (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 26953725) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID26953725
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)nc(C(C)C)n1
InChIInChI=1S/C21H24Cl2N4O/c1-14(2)21-24-15(3)13-18(25-21)26-9-11-27(12-10-26)19(28)8-7-16-5-4-6-17(22)20(16)23/h4-8,13-14H,9-12H2,1-3H3/b8-7+
InChIKeyANMOFVLPGRNCCW-BQYQJAHWSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 46699601
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
2-(2,4-dichlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18277916
(2,2-dichloro-1-methylcyclopropyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 17404159
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
(4R)-1-(2-chlorophenyl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 38711670
N-[(2S)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 31669174

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 26953725) is (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is Cc1cc(N2CCN(C(=O)/C=C/c3cccc(Cl)c3Cl)CC2)nc(C(C)C)n1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ANMOFVLPGRNCCW-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-14(2)21-24-15(3)13-18(25-21)26-9-11-27(12-10-26)19(28)8-7-16-5-4-6-17(22)20(16)23/h4-8,13-14H,9-12H2,1-3H3/b8-7+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 419.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26953725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).