4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H29FN6O — CID 69363246

IUPAC4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1CNC(=O)N2c1ccccc1C
InChIInChI=1S/C26H29FN6O/c1-16-6-4-5-7-22(16)33-24-21(15-28-26(33)34)23(20-9-8-18(27)14-17(20)2)30-25(31-24)29-19-10-12-32(3)13-11-19/h4-9,14,19H,10-13,15H2,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyBLJINSNGRCYPCV-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.77
Rot. Bonds4

About 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 69363246) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID69363246
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1CNC(=O)N2c1ccccc1C
InChIInChI=1S/C26H29FN6O/c1-16-6-4-5-7-22(16)33-24-21(15-28-26(33)34)23(20-9-8-18(27)14-17(20)2)30-25(31-24)29-19-10-12-32(3)13-11-19/h4-9,14,19H,10-13,15H2,1-3H3,(H,28,34)(H,29,30,31)
InChIKeyBLJINSNGRCYPCV-UHFFFAOYSA-N
XLogP4.77
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69362131
4-(4-fluoro-2-methylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 90832885
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362137
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69363982
2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 68578964
2-(cyclohexylamino)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 68679725
4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362074
8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114446
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
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;2-methylsulfanyl-4,8-diphenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 158117669
2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69462141
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10114328

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 69363246) is 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1CNC(=O)N2c1ccccc1C.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BLJINSNGRCYPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-16-6-4-5-7-22(16)33-24-21(15-28-26(33)34)23(20-9-8-18(27)14-17(20)2)30-25(31-24)29-19-10-12-32(3)13-11-19/h4-9,14,19H,10-13,15H2,1-3H3,(H,28,34)(H,29,30,31).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 460.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 69363246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).