2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine

C13H12F5N3OP2 — CID 162564064

IUPAC2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCc2cc(C(F)(F)P)cc(C(F)(F)P)c2)ncc1F
InChIInChI=1S/C13H12F5N3OP2/c14-9-4-20-11(21-10(9)19)22-5-6-1-7(12(15,16)23)3-8(2-6)13(17,18)24/h1-4H,5,23-24H2,(H2,19,20,21)
InChIKeyKFCMVXORKYXROA-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.63
Rot. Bonds5

About 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine

2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine (PubChem CID 162564064) has the molecular formula C13H12F5N3OP2 and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine
PubChem CID162564064
Molecular FormulaC13H12F5N3OP2
Molecular Weight383.20 g/mol
Exact Mass383.04
IUPAC Name2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine
SMILESNc1nc(OCc2cc(C(F)(F)P)cc(C(F)(F)P)c2)ncc1F
InChIInChI=1S/C13H12F5N3OP2/c14-9-4-20-11(21-10(9)19)22-5-6-1-7(12(15,16)23)3-8(2-6)13(17,18)24/h1-4H,5,23-24H2,(H2,19,20,21)
InChIKeyKFCMVXORKYXROA-UHFFFAOYSA-N
XLogP3.63
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine (CID 162564064) is 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine is Nc1nc(OCc2cc(C(F)(F)P)cc(C(F)(F)P)c2)ncc1F.
What is the InChIKey of 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine?
The InChIKey is KFCMVXORKYXROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3OP2/c14-9-4-20-11(21-10(9)19)22-5-6-1-7(12(15,16)23)3-8(2-6)13(17,18)24/h1-4H,5,23-24H2,(H2,19,20,21).
What are the key properties of 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine?
2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine has a molecular weight of 383.20 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[difluoro(phosphanyl)methyl]phenyl]methoxy]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 162564064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).