4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C21H23F2N5O6S — CID 18445160

IUPAC4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(S(C)=O)nc3N(C3CCN(C(=O)O)CC3)C2=O)c1F
InChIInChI=1S/C21H23F2N5O6S/c1-33-13-8-14(34-2)16(23)17(15(13)22)27-10-11-9-24-19(35(3)32)25-18(11)28(20(27)29)12-4-6-26(7-5-12)21(30)31/h8-9,12H,4-7,10H2,1-3H3,(H,30,31)
InChIKeyNPOGPRURIBZNFN-UHFFFAOYSA-N
MW511.51 g/mol
LogP2.60
Rot. Bonds5

About 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 18445160) has the molecular formula C21H23F2N5O6S and a molecular weight of 511.51 g/mol. Its IUPAC name is 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID18445160
Molecular FormulaC21H23F2N5O6S
Molecular Weight511.51 g/mol
Exact Mass511.13
IUPAC Name4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(S(C)=O)nc3N(C3CCN(C(=O)O)CC3)C2=O)c1F
InChIInChI=1S/C21H23F2N5O6S/c1-33-13-8-14(34-2)16(23)17(15(13)22)27-10-11-9-24-19(35(3)32)25-18(11)28(20(27)29)12-4-6-26(7-5-12)21(30)31/h8-9,12H,4-7,10H2,1-3H3,(H,30,31)
InChIKeyNPOGPRURIBZNFN-UHFFFAOYSA-N
XLogP2.60
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 18445160) is 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is COc1cc(OC)c(F)c(N2Cc3cnc(S(C)=O)nc3N(C3CCN(C(=O)O)CC3)C2=O)c1F.
What is the InChIKey of 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NPOGPRURIBZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O6S/c1-33-13-8-14(34-2)16(23)17(15(13)22)27-10-11-9-24-19(35(3)32)25-18(11)28(20(27)29)12-4-6-26(7-5-12)21(30)31/h8-9,12H,4-7,10H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 511.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methylsulfinyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18445160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).