9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide

C22H20F2N3O3P — CID 143972598

IUPAC9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide
SMILESCN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)P)c1ccccc1-2
InChIInChI=1S/C22H20F2N3O3P/c1-27(6-7-28)20(29)13-8-16(14-10-25-12-26-11-14)19-15-4-2-3-5-17(15)21(30,18(19)9-13)22(23,24)31/h2-5,8-12,28,30H,6-7,31H2,1H3
InChIKeyZSLBRUVQRXHYLZ-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.89
Rot. Bonds5

About 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide

9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide (PubChem CID 143972598) has the molecular formula C22H20F2N3O3P and a molecular weight of 443.39 g/mol. Its IUPAC name is 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide.

Molecular Properties

Compound Name9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide
PubChem CID143972598
Molecular FormulaC22H20F2N3O3P
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide
SMILESCN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)P)c1ccccc1-2
InChIInChI=1S/C22H20F2N3O3P/c1-27(6-7-28)20(29)13-8-16(14-10-25-12-26-11-14)19-15-4-2-3-5-17(15)21(30,18(19)9-13)22(23,24)31/h2-5,8-12,28,30H,6-7,31H2,1H3
InChIKeyZSLBRUVQRXHYLZ-UHFFFAOYSA-N
XLogP2.89
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide?
The IUPAC name of 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide (CID 143972598) is 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide.
What is the SMILES notation for 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide?
The canonical SMILES for 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide is CN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)C(O)(C(F)(F)P)c1ccccc1-2.
What is the InChIKey of 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide?
The InChIKey is ZSLBRUVQRXHYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N3O3P/c1-27(6-7-28)20(29)13-8-16(14-10-25-12-26-11-14)19-15-4-2-3-5-17(15)21(30,18(19)9-13)22(23,24)31/h2-5,8-12,28,30H,6-7,31H2,1H3.
What are the key properties of 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide?
9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[difluoro(phosphanyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-N-methyl-4-pyrimidin-5-ylfluorene-2-carboxamide is sourced from PubChem (CID 143972598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).