3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

C23H21ClN3O4P — CID 101239251

IUPAC3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CC[P@](=O)(c2ccccc2)[C@H]1n1cc(C#N)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H21ClN3O4P/c1-23(30)11-12-32(31,19-5-3-2-4-6-19)21(23)27-15-17(13-25)20(28)26(22(27)29)14-16-7-9-18(24)10-8-16/h2-10,15,21,30H,11-12,14H2,1H3/t21-,23-,32+/m1/s1
InChIKeyDKFBDCPCPOMPJK-KHJNJWRDSA-N
MW469.87 g/mol
LogP2.93
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 101239251) has the molecular formula C23H21ClN3O4P and a molecular weight of 469.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID101239251
Molecular FormulaC23H21ClN3O4P
Molecular Weight469.87 g/mol
Exact Mass469.10
IUPAC Name3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CC[P@](=O)(c2ccccc2)[C@H]1n1cc(C#N)c(=O)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H21ClN3O4P/c1-23(30)11-12-32(31,19-5-3-2-4-6-19)21(23)27-15-17(13-25)20(28)26(22(27)29)14-16-7-9-18(24)10-8-16/h2-10,15,21,30H,11-12,14H2,1H3/t21-,23-,32+/m1/s1
InChIKeyDKFBDCPCPOMPJK-KHJNJWRDSA-N
XLogP2.93
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (CID 101239251) is 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is C[C@@]1(O)CC[P@](=O)(c2ccccc2)[C@H]1n1cc(C#N)c(=O)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is DKFBDCPCPOMPJK-KHJNJWRDSA-N. The full InChI is InChI=1S/C23H21ClN3O4P/c1-23(30)11-12-32(31,19-5-3-2-4-6-19)21(23)27-15-17(13-25)20(28)26(22(27)29)14-16-7-9-18(24)10-8-16/h2-10,15,21,30H,11-12,14H2,1H3/t21-,23-,32+/m1/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 469.87 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-[(1S,2R,3R)-3-hydroxy-3-methyl-1-oxo-1-phenyl-1λ5-phospholan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 101239251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).