2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid

C24H24FN5O3 — CID 69362967

IUPAC2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cc(F)ccc1-c1nc(NC(C)C(=O)O)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1
InChIInChI=1S/C24H24FN5O3/c1-13-11-17(25)9-10-18(13)20-19-21(29-24(28-20)27-14(2)23(32)33)30(12-26-22(19)31)15(3)16-7-5-4-6-8-16/h4-11,14-15H,12H2,1-3H3,(H,26,31)(H,32,33)(H,27,28,29)/t14?,15-/m0/s1
InChIKeyBHBNSEJGOFIBQO-LOACHALJSA-N
MW449.49 g/mol
LogP3.74
Rot. Bonds6

About 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid

2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 69362967) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
PubChem CID69362967
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cc(F)ccc1-c1nc(NC(C)C(=O)O)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1
InChIInChI=1S/C24H24FN5O3/c1-13-11-17(25)9-10-18(13)20-19-21(29-24(28-20)27-14(2)23(32)33)30(12-26-22(19)31)15(3)16-7-5-4-6-8-16/h4-11,14-15H,12H2,1-3H3,(H,26,31)(H,32,33)(H,27,28,29)/t14?,15-/m0/s1
InChIKeyBHBNSEJGOFIBQO-LOACHALJSA-N
XLogP3.74
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

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-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362926
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-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69363454
4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 69459718
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
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
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-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114409
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
(2R)-2-[(4,6-difluoropyrimidin-2-yl)amino]propanoic acid
CID 6935115
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 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) is 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid is Cc1cc(F)ccc1-c1nc(NC(C)C(=O)O)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is BHBNSEJGOFIBQO-LOACHALJSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-13-11-17(25)9-10-18(13)20-19-21(29-24(28-20)27-14(2)23(32)33)30(12-26-22(19)31)15(3)16-7-5-4-6-8-16/h4-11,14-15H,12H2,1-3H3,(H,26,31)(H,32,33)(H,27,28,29)/t14?,15-/m0/s1.
What are the key properties of 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid?
2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 449.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 69362967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).