1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one

C21H26F2N3O6P — CID 126736180

IUPAC1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
SMILESCCc1ccc(CNc2ccn(C3O[C@@H]4COP(=O)(OC(C)C)O[C@H]4C3(F)F)c(=O)n2)cc1
InChIInChI=1S/C21H26F2N3O6P/c1-4-14-5-7-15(8-6-14)11-24-17-9-10-26(20(27)25-17)19-21(22,23)18-16(30-19)12-29-33(28,32-18)31-13(2)3/h5-10,13,16,18-19H,4,11-12H2,1-3H3,(H,24,25,27)/t16-,18-,19?,33?/m1/s1
InChIKeyVLBBKPNZMPVCIJ-QJOLPZQDSA-N
MW485.42 g/mol
LogP3.90
Rot. Bonds7

About 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one

1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one (PubChem CID 126736180) has the molecular formula C21H26F2N3O6P and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
PubChem CID126736180
Molecular FormulaC21H26F2N3O6P
Molecular Weight485.42 g/mol
Exact Mass485.15
IUPAC Name1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
SMILESCCc1ccc(CNc2ccn(C3O[C@@H]4COP(=O)(OC(C)C)O[C@H]4C3(F)F)c(=O)n2)cc1
InChIInChI=1S/C21H26F2N3O6P/c1-4-14-5-7-15(8-6-14)11-24-17-9-10-26(20(27)25-17)19-21(22,23)18-16(30-19)12-29-33(28,32-18)31-13(2)3/h5-10,13,16,18-19H,4,11-12H2,1-3H3,(H,24,25,27)/t16-,18-,19?,33?/m1/s1
InChIKeyVLBBKPNZMPVCIJ-QJOLPZQDSA-N
XLogP3.90
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one?
The IUPAC name of 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one (CID 126736180) is 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one?
The canonical SMILES for 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one is CCc1ccc(CNc2ccn(C3O[C@@H]4COP(=O)(OC(C)C)O[C@H]4C3(F)F)c(=O)n2)cc1.
What is the InChIKey of 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one?
The InChIKey is VLBBKPNZMPVCIJ-QJOLPZQDSA-N. The full InChI is InChI=1S/C21H26F2N3O6P/c1-4-14-5-7-15(8-6-14)11-24-17-9-10-26(20(27)25-17)19-21(22,23)18-16(30-19)12-29-33(28,32-18)31-13(2)3/h5-10,13,16,18-19H,4,11-12H2,1-3H3,(H,24,25,27)/t16-,18-,19?,33?/m1/s1.
What are the key properties of 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one?
1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one has a molecular weight of 485.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 126736180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).