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

C13H9ClFN5O2S — CID 11013642

IUPACN-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C13H9ClFN5O2S/c1-23(21,22)13-16-5-10-11(20-13)12(18-6-17-10)19-7-2-3-9(15)8(14)4-7/h2-6H,1H3,(H,17,18,19)
InChIKeyAYDNTOPSEWDRMK-UHFFFAOYSA-N
MW353.77 g/mol
LogP2.36
Rot. Bonds3

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

N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 11013642) has the molecular formula C13H9ClFN5O2S and a molecular weight of 353.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID11013642
Molecular FormulaC13H9ClFN5O2S
Molecular Weight353.77 g/mol
Exact Mass353.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C13H9ClFN5O2S/c1-23(21,22)13-16-5-10-11(20-13)12(18-6-17-10)19-7-2-3-9(15)8(14)4-7/h2-6H,1H3,(H,17,18,19)
InChIKeyAYDNTOPSEWDRMK-UHFFFAOYSA-N
XLogP2.36
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (CID 11013642) is N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is CS(=O)(=O)c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is AYDNTOPSEWDRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O2S/c1-23(21,22)13-16-5-10-11(20-13)12(18-6-17-10)19-7-2-3-9(15)8(14)4-7/h2-6H,1H3,(H,17,18,19).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 353.77 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11013642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).