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

C22H26F2N4O2 — CID 46699601

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3ccccc3OC(F)F)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)21-25-16(3)14-19(26-21)27-10-12-28(13-11-27)20(29)9-8-17-6-4-5-7-18(17)30-22(23)24/h4-9,14-15,22H,10-13H2,1-3H3/b9-8+
InChIKeyOROKKHNYKHHOJO-CMDGGOBGSA-N
MW416.47 g/mol
LogP3.87
Rot. Bonds6

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

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46699601) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46699601
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3ccccc3OC(F)F)CC2)nc(C(C)C)n1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)21-25-16(3)14-19(26-21)27-10-12-28(13-11-27)20(29)9-8-17-6-4-5-7-18(17)30-22(23)24/h4-9,14-15,22H,10-13H2,1-3H3/b9-8+
InChIKeyOROKKHNYKHHOJO-CMDGGOBGSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.87
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-(2,3-dichlorophenyl)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 26953725
[3-(difluoromethoxy)phenyl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18289174
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
(3-aminophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119837058
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120594911
(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122348483
1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55519565

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 46699601) is (E)-3-[2-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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-(difluoromethoxy)phenyl]-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/c3ccccc3OC(F)F)CC2)nc(C(C)C)n1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OROKKHNYKHHOJO-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-15(2)21-25-16(3)14-19(26-21)27-10-12-28(13-11-27)20(29)9-8-17-6-4-5-7-18(17)30-22(23)24/h4-9,14-15,22H,10-13H2,1-3H3/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 416.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46699601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).