N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide

C28H23F2N5O2 — CID 143596937

IUPACN-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C28H23F2N5O2/c1-16-11-12-19(27(36)31-14-18-7-4-3-5-8-18)13-20(16)24-21-15-32-28(37)35(26(21)34-17(2)33-24)25-22(29)9-6-10-23(25)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyJMMNDZXDPAGUKD-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.33
Rot. Bonds5

About N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide

N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 143596937) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide
PubChem CID143596937
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC NameN-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C28H23F2N5O2/c1-16-11-12-19(27(36)31-14-18-7-4-3-5-8-18)13-20(16)24-21-15-32-28(37)35(26(21)34-17(2)33-24)25-22(29)9-6-10-23(25)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyJMMNDZXDPAGUKD-UHFFFAOYSA-N
XLogP5.33
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[8-(2,6-difluorophenyl)-7-oxo-2-(piperidin-4-ylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 11952411
3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59208097
3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
CID 143596990
3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208130
N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide
CID 11949925
3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
CID 59208005
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 157498553
3-[8-(2,6-difluorophenyl)-2-methoxysulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N-diethyl-4-methylbenzamide;ethane
CID 143597008
3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208145
3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68585880
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide (CID 143596937) is N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide is Cc1nc(-c2cc(C(=O)NCc3ccccc3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is JMMNDZXDPAGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-16-11-12-19(27(36)31-14-18-7-4-3-5-8-18)13-20(16)24-21-15-32-28(37)35(26(21)34-17(2)33-24)25-22(29)9-6-10-23(25)30/h3-13H,14-15H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide?
N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 499.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(2,6-difluorophenyl)-7-methyl-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 143596937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).