6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione

C21H16F2N4O2 — CID 133081915

IUPAC6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCN1C=C2C(N1)C(=O)N(c1c(F)cc(C#Cc3ccccc3)cc1F)C(=O)N2C
InChIInChI=1S/C21H16F2N4O2/c1-25-12-17-18(24-25)20(28)27(21(29)26(17)2)19-15(22)10-14(11-16(19)23)9-8-13-6-4-3-5-7-13/h3-7,10-12,18,24H,1-2H3
InChIKeyNXUNVESFHPNWDX-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.42
Rot. Bonds1

About 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione

6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 133081915) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
PubChem CID133081915
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCN1C=C2C(N1)C(=O)N(c1c(F)cc(C#Cc3ccccc3)cc1F)C(=O)N2C
InChIInChI=1S/C21H16F2N4O2/c1-25-12-17-18(24-25)20(28)27(21(29)26(17)2)19-15(22)10-14(11-16(19)23)9-8-13-6-4-3-5-7-13/h3-7,10-12,18,24H,1-2H3
InChIKeyNXUNVESFHPNWDX-UHFFFAOYSA-N
XLogP2.42
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The IUPAC name of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione (CID 133081915) is 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione is CN1C=C2C(N1)C(=O)N(c1c(F)cc(C#Cc3ccccc3)cc1F)C(=O)N2C.
What is the InChIKey of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
The InChIKey is NXUNVESFHPNWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-25-12-17-18(24-25)20(28)27(21(29)26(17)2)19-15(22)10-14(11-16(19)23)9-8-13-6-4-3-5-7-13/h3-7,10-12,18,24H,1-2H3.
What are the key properties of 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione?
6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 394.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-2,4-dimethyl-1,7a-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 133081915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).