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

C22H28FN5O2 — CID 69362926

IUPAC8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1C(=O)NCN2C1CCCCC1
InChIInChI=1S/C22H28FN5O2/c1-13-10-15(23)8-9-17(13)19-18-20(27-22(26-19)25-14(2)11-29)28(12-24-21(18)30)16-6-4-3-5-7-16/h8-10,14,16,29H,3-7,11-12H2,1-2H3,(H,24,30)(H,25,26,27)/t14-/m0/s1
InChIKeyJBROPIMUOGERRJ-AWEZNQCLSA-N
MW413.50 g/mol
LogP3.22
Rot. Bonds5

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

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 69362926) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID69362926
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1C(=O)NCN2C1CCCCC1
InChIInChI=1S/C22H28FN5O2/c1-13-10-15(23)8-9-17(13)19-18-20(27-22(26-19)25-14(2)11-29)28(12-24-21(18)30)16-6-4-3-5-7-16/h8-10,14,16,29H,3-7,11-12H2,1-2H3,(H,24,30)(H,25,26,27)/t14-/m0/s1
InChIKeyJBROPIMUOGERRJ-AWEZNQCLSA-N
XLogP3.22
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 69459718
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
(2R)-2-[[4-(4-fluoro-2-methylphenyl)-8-oxido-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]propan-1-ol
CID 87843038
8-cyclopropyl-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 10134609
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-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362137
(2S)-2-[[8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]propan-1-ol
CID 87798458
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

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is Cc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1C(=O)NCN2C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is JBROPIMUOGERRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-13-10-15(23)8-9-17(13)19-18-20(27-22(26-19)25-14(2)11-29)28(12-24-21(18)30)16-6-4-3-5-7-16/h8-10,14,16,29H,3-7,11-12H2,1-2H3,(H,24,30)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 413.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 69362926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).