6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine

C12H5Cl3FN5 — CID 156504953

IUPAC6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3cnc(Cl)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C12H5Cl3FN5/c13-5-1-2-6(9(16)8(5)14)20-11-10-7(18-4-19-11)3-17-12(15)21-10/h1-4H,(H,18,19,20)
InChIKeyYPCFRNXBQWPNKA-UHFFFAOYSA-N
MW344.56 g/mol
LogP4.26
Rot. Bonds2

About 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine

6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 156504953) has the molecular formula C12H5Cl3FN5 and a molecular weight of 344.56 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID156504953
Molecular FormulaC12H5Cl3FN5
Molecular Weight344.56 g/mol
Exact Mass342.96
IUPAC Name6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1c(Nc2ncnc3cnc(Cl)nc23)ccc(Cl)c1Cl
InChIInChI=1S/C12H5Cl3FN5/c13-5-1-2-6(9(16)8(5)14)20-11-10-7(18-4-19-11)3-17-12(15)21-10/h1-4H,(H,18,19,20)
InChIKeyYPCFRNXBQWPNKA-UHFFFAOYSA-N
XLogP4.26
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine (CID 156504953) is 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine is Fc1c(Nc2ncnc3cnc(Cl)nc23)ccc(Cl)c1Cl.
What is the InChIKey of 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is YPCFRNXBQWPNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FN5/c13-5-1-2-6(9(16)8(5)14)20-11-10-7(18-4-19-11)3-17-12(15)21-10/h1-4H,(H,18,19,20).
What are the key properties of 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine?
6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 344.56 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 156504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).