5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C21H14ClF3N4O3 — CID 170912030

IUPAC5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(/C=C2\N=C(c3ncc(C(F)(F)F)cc3Cl)c3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C21H14ClF3N4O3/c1-28-18(30)13(19(31)29(2)20(28)32)8-15-11-5-3-4-6-12(11)16(27-15)17-14(22)7-10(9-26-17)21(23,24)25/h3-9,30H,1-2H3/b15-8-
InChIKeyWYNXFXWRUIESFB-NVNXTCNLSA-N
MW462.82 g/mol
LogP3.21
Rot. Bonds2

About 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 170912030) has the molecular formula C21H14ClF3N4O3 and a molecular weight of 462.82 g/mol. Its IUPAC name is 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID170912030
Molecular FormulaC21H14ClF3N4O3
Molecular Weight462.82 g/mol
Exact Mass462.07
IUPAC Name5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(O)c(/C=C2\N=C(c3ncc(C(F)(F)F)cc3Cl)c3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C21H14ClF3N4O3/c1-28-18(30)13(19(31)29(2)20(28)32)8-15-11-5-3-4-6-12(11)16(27-15)17-14(22)7-10(9-26-17)21(23,24)25/h3-9,30H,1-2H3/b15-8-
InChIKeyWYNXFXWRUIESFB-NVNXTCNLSA-N
XLogP3.21
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 170912030) is 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is Cn1c(O)c(/C=C2\N=C(c3ncc(C(F)(F)F)cc3Cl)c3ccccc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is WYNXFXWRUIESFB-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H14ClF3N4O3/c1-28-18(30)13(19(31)29(2)20(28)32)8-15-11-5-3-4-6-12(11)16(27-15)17-14(22)7-10(9-26-17)21(23,24)25/h3-9,30H,1-2H3/b15-8-.
What are the key properties of 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 462.82 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]isoindol-1-ylidene]methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 170912030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).