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

C27H31FN6O — CID 68578964

IUPAC2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCCN1CCC(Nc2nc(-c3ccc(F)cc3C)c3c(n2)N(c2ccccc2C)CNC3=O)CC1
InChIInChI=1S/C27H31FN6O/c1-4-33-13-11-20(12-14-33)30-27-31-24(21-10-9-19(28)15-18(21)3)23-25(32-27)34(16-29-26(23)35)22-8-6-5-7-17(22)2/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyRHMCUJBTOFFJTK-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.63
Rot. Bonds5

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

2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 68578964) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID68578964
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCCN1CCC(Nc2nc(-c3ccc(F)cc3C)c3c(n2)N(c2ccccc2C)CNC3=O)CC1
InChIInChI=1S/C27H31FN6O/c1-4-33-13-11-20(12-14-33)30-27-31-24(21-10-9-19(28)15-18(21)3)23-25(32-27)34(16-29-26(23)35)22-8-6-5-7-17(22)2/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyRHMCUJBTOFFJTK-UHFFFAOYSA-N
XLogP4.63
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1,3-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
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
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
2-(cyclohexylamino)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 68679725
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
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
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-hydroxy-2-methylpropan-2-yl)amino]-8-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 90832885
1-ethyl-N-(4-fluoro-2-methylphenyl)azepan-4-amine
CID 65072745
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-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is CCN1CCC(Nc2nc(-c3ccc(F)cc3C)c3c(n2)N(c2ccccc2C)CNC3=O)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is RHMCUJBTOFFJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-4-33-13-11-20(12-14-33)30-27-31-24(21-10-9-19(28)15-18(21)3)23-25(32-27)34(16-29-26(23)35)22-8-6-5-7-17(22)2/h5-10,15,20H,4,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 474.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 68578964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).