2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione

C24H20FN5O3 — CID 108731775

IUPAC2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)CC2)ncn1
InChIInChI=1S/C24H20FN5O3/c1-15-12-21(27-14-26-15)28-8-10-29(11-9-28)22(31)16-2-7-19-20(13-16)24(33)30(23(19)32)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3
InChIKeySLMFFMFHYKDWKK-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.69
Rot. Bonds3

About 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione

2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 108731775) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID108731775
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCc1cc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)CC2)ncn1
InChIInChI=1S/C24H20FN5O3/c1-15-12-21(27-14-26-15)28-8-10-29(11-9-28)22(31)16-2-7-19-20(13-16)24(33)30(23(19)32)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3
InChIKeySLMFFMFHYKDWKK-UHFFFAOYSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-4-methylphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 133297538
2,2-dimethyl-6-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-3H-chromen-4-one
CID 108731884
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
(3-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755288
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109173653
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 9207226
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 121107340

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 108731775) is 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione is Cc1cc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(F)cc3)C4=O)CC2)ncn1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is SLMFFMFHYKDWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-15-12-21(27-14-26-15)28-8-10-29(11-9-28)22(31)16-2-7-19-20(13-16)24(33)30(23(19)32)18-5-3-17(25)4-6-18/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 445.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108731775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).