6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine

C13H11ClN4OP2 — CID 142951473

IUPAC6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine
SMILESNc1nc(Cl)nc2cnc(Oc3ccc(P)cc3P)cc12
InChIInChI=1S/C13H11ClN4OP2/c14-13-17-8-5-16-11(4-7(8)12(15)18-13)19-9-2-1-6(20)3-10(9)21/h1-5H,20-21H2,(H2,15,17,18)
InChIKeyXQFAFJWPWLYHAR-UHFFFAOYSA-N
MW336.66 g/mol
LogP2.05
Rot. Bonds2

About 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine

6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 142951473) has the molecular formula C13H11ClN4OP2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine
PubChem CID142951473
Molecular FormulaC13H11ClN4OP2
Molecular Weight336.66 g/mol
Exact Mass336.01
IUPAC Name6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine
SMILESNc1nc(Cl)nc2cnc(Oc3ccc(P)cc3P)cc12
InChIInChI=1S/C13H11ClN4OP2/c14-13-17-8-5-16-11(4-7(8)12(15)18-13)19-9-2-1-6(20)3-10(9)21/h1-5H,20-21H2,(H2,15,17,18)
InChIKeyXQFAFJWPWLYHAR-UHFFFAOYSA-N
XLogP2.05
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine (CID 142951473) is 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine is Nc1nc(Cl)nc2cnc(Oc3ccc(P)cc3P)cc12.
What is the InChIKey of 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is XQFAFJWPWLYHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OP2/c14-13-17-8-5-16-11(4-7(8)12(15)18-13)19-9-2-1-6(20)3-10(9)21/h1-5H,20-21H2,(H2,15,17,18).
What are the key properties of 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine?
6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 336.66 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis(phosphanyl)phenoxy]-2-chloropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142951473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).