N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

C28H23F2N5O2S — CID 11950097

IUPACN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C28H23F2N5O2S/c1-16-11-12-18(26(36)31-14-17-7-4-3-5-8-17)13-19(16)23-20-15-32-28(37)35(25(20)34-27(33-23)38-2)24-21(29)9-6-10-22(24)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyOYBOYTRCKQLTFL-UHFFFAOYSA-N
MW531.59 g/mol
LogP5.74
Rot. Bonds6

About N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11950097) has the molecular formula C28H23F2N5O2S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID11950097
Molecular FormulaC28H23F2N5O2S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C28H23F2N5O2S/c1-16-11-12-18(26(36)31-14-17-7-4-3-5-8-17)13-19(16)23-20-15-32-28(37)35(25(20)34-27(33-23)38-2)24-21(29)9-6-10-22(24)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyOYBOYTRCKQLTFL-UHFFFAOYSA-N
XLogP5.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide 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 N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11950097) is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is CSc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is OYBOYTRCKQLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2S/c1-16-11-12-18(26(36)31-14-17-7-4-3-5-8-17)13-19(16)23-20-15-32-28(37)35(25(20)34-27(33-23)38-2)24-21(29)9-6-10-22(24)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 531.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11950097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).