3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

C24H23F2N5O3S — CID 11950264

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H23F2N5O3S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(3)34/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyBVRIHDOBDCZLPZ-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.97
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 11950264) has the molecular formula C24H23F2N5O3S and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
PubChem CID11950264
Molecular FormulaC24H23F2N5O3S
Molecular Weight499.54 g/mol
Exact Mass499.15
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H23F2N5O3S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(3)34/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyBVRIHDOBDCZLPZ-UHFFFAOYSA-N
XLogP3.97
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 11949536
N-(4-methyl-3-(2-(methylsulfonyl)-6-morpholinopyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90409101
N-[3-(difluoromethyl)phenyl]-3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylbenzamide
CID 117609639
N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
CID 44529354
US9877957, Example 38
CID 118930614
N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
CID 169080959
6-[5-Fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
[4-[2-Amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117082938
1-(2,6-difluorophenyl)-5-(4-fluoro-2-methylphenyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 10160942
1-(2,6-difluorophenyl)-5-(4-fluoro-2-methylphenyl)-7-methylsulfanyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 10201990
8-(2,6-Difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10222512
4-(4-Fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10294283

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 11950264) is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=O)c1ccc(C)c(-c2nc(S(C)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The InChIKey is BVRIHDOBDCZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(3)34/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 499.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 11950264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).