1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine

C13H18F4N3O4PS — CID 123434348

IUPAC1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine
SMILESCC(C)OP1(=S)OCC2(C(F)F)OC(N3C=CC(N)=NC3)C(F)(F)C2O1
InChIInChI=1S/C13H18F4N3O4PS/c1-7(2)23-25(26)21-5-12(10(14)15)9(24-25)13(16,17)11(22-12)20-4-3-8(18)19-6-20/h3-4,7,9-11H,5-6H2,1-2H3,(H2,18,19)
InChIKeyPCCGDWBACWADKL-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.19
Rot. Bonds4

About 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine

1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine (PubChem CID 123434348) has the molecular formula C13H18F4N3O4PS and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine
PubChem CID123434348
Molecular FormulaC13H18F4N3O4PS
Molecular Weight419.34 g/mol
Exact Mass419.07
IUPAC Name1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine
SMILESCC(C)OP1(=S)OCC2(C(F)F)OC(N3C=CC(N)=NC3)C(F)(F)C2O1
InChIInChI=1S/C13H18F4N3O4PS/c1-7(2)23-25(26)21-5-12(10(14)15)9(24-25)13(16,17)11(22-12)20-4-3-8(18)19-6-20/h3-4,7,9-11H,5-6H2,1-2H3,(H2,18,19)
InChIKeyPCCGDWBACWADKL-UHFFFAOYSA-N
XLogP2.19
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine?
The IUPAC name of 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine (CID 123434348) is 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine.
What is the SMILES notation for 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine?
The canonical SMILES for 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine is CC(C)OP1(=S)OCC2(C(F)F)OC(N3C=CC(N)=NC3)C(F)(F)C2O1.
What is the InChIKey of 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine?
The InChIKey is PCCGDWBACWADKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N3O4PS/c1-7(2)23-25(26)21-5-12(10(14)15)9(24-25)13(16,17)11(22-12)20-4-3-8(18)19-6-20/h3-4,7,9-11H,5-6H2,1-2H3,(H2,18,19).
What are the key properties of 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine?
1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine has a molecular weight of 419.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine is sourced from PubChem (CID 123434348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).