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

C28H23F2N5O4S — CID 11950098

IUPACN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C28H23F2N5O4S/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(24-21(29)9-6-10-22(24)30)25(20)34-27(33-23)40(2,38)39/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyFOFCWVLCDOFYOR-UHFFFAOYSA-N
MW563.59 g/mol
LogP4.43
Rot. Bonds6

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

N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11950098) has the molecular formula C28H23F2N5O4S and a molecular weight of 563.59 g/mol. Its IUPAC name is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID11950098
Molecular FormulaC28H23F2N5O4S
Molecular Weight563.59 g/mol
Exact Mass563.14
IUPAC NameN-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C28H23F2N5O4S/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(24-21(29)9-6-10-22(24)30)25(20)34-27(33-23)40(2,38)39/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyFOFCWVLCDOFYOR-UHFFFAOYSA-N
XLogP4.43
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-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-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11950098) is N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1-c1nc(S(C)(=O)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is FOFCWVLCDOFYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4S/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(24-21(29)9-6-10-22(24)30)25(20)34-27(33-23)40(2,38)39/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-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 563.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11950098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).