8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

C22H28FN5O4 — CID 69363454

IUPAC8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2C1CCCCC1
InChIInChI=1S/C22H28FN5O4/c1-12-9-13(23)7-8-15(12)18-17-19(27-22(26-18)25-16(10-29)21(31)32)28(11-24-20(17)30)14-5-3-2-4-6-14/h7-9,14,16,21,29,31-32H,2-6,10-11H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyLBBHOUNVVOHYDF-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.51
Rot. Bonds6

About 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 69363454) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID69363454
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2C1CCCCC1
InChIInChI=1S/C22H28FN5O4/c1-12-9-13(23)7-8-15(12)18-17-19(27-22(26-18)25-16(10-29)21(31)32)28(11-24-20(17)30)14-5-3-2-4-6-14/h7-9,14,16,21,29,31-32H,2-6,10-11H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyLBBHOUNVVOHYDF-UHFFFAOYSA-N
XLogP1.51
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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-[[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
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
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-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114446
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-(cyclohexylamino)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 68679725
[(1S,3R)-3-[2-(4-fluoro-2-methylphenyl)imidazol-1-yl]cyclohexyl]methanol
CID 155505550
5-cyclopentyl-2-(4-fluoro-2-methylphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 115926343

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is Cc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is LBBHOUNVVOHYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-12-9-13(23)7-8-15(12)18-17-19(27-22(26-18)25-16(10-29)21(31)32)28(11-24-20(17)30)14-5-3-2-4-6-14/h7-9,14,16,21,29,31-32H,2-6,10-11H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 445.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 69363454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).