4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C24H26FN5O2 — CID 21114409

IUPAC4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C24H26FN5O2/c1-15-13-18(25)9-10-19(15)21-20-14-26-24(32)30(16(2)17-7-5-4-6-8-17)22(20)28-23(27-21)29(3)11-12-31/h4-10,13,16,31H,11-12,14H2,1-3H3,(H,26,32)/t16-/m0/s1
InChIKeyWZTFKOQEUBUGJH-INIZCTEOSA-N
MW435.50 g/mol
LogP3.81
Rot. Bonds6

About 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114409) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114409
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C24H26FN5O2/c1-15-13-18(25)9-10-19(15)21-20-14-26-24(32)30(16(2)17-7-5-4-6-8-17)22(20)28-23(27-21)29(3)11-12-31/h4-10,13,16,31H,11-12,14H2,1-3H3,(H,26,32)/t16-/m0/s1
InChIKeyWZTFKOQEUBUGJH-INIZCTEOSA-N
XLogP3.81
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114374
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
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
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-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
CID 69362967
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
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
8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302695
2-[1,3-dihydroxypropan-2-yl(methyl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-one
CID 67134885
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114409) is 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(N(C)CCO)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is WZTFKOQEUBUGJH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-15-13-18(25)9-10-19(15)21-20-14-26-24(32)30(16(2)17-7-5-4-6-8-17)22(20)28-23(27-21)29(3)11-12-31/h4-10,13,16,31H,11-12,14H2,1-3H3,(H,26,32)/t16-/m0/s1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 435.50 g/mol, XLogP of 3.81, 6 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)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).