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

C24H26FN5O3 — CID 69462141

About 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

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 (PubChem CID 69462141) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69462141
• Molecular Formula: C24H26FN5O3
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: 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
• SMILES: Cc1cc(F)ccc1-c1nc(NC(C)(CO)CO)nc2c1C(=O)NCN2c1ccccc1C
• InChI: InChI=1S/C24H26FN5O3/c1-14-6-4-5-7-18(14)30-13-26-22(33)19-20(17-9-8-16(25)10-15(17)2)27-23(28-21(19)30)29-24(3,11-31)12-32/h4-10,31-32H,11-13H2,1-3H3,(H,26,33)(H,27,28,29)
• InChIKey: HUKAZTBMFLWVGS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 110.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(F)ccc1-c1nc(NC(C)(CO)CO)nc2c1C(=O)NCN2c1ccccc1C.

What is the InChIKey of 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?

The InChIKey is HUKAZTBMFLWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-6-4-5-7-18(14)30-13-26-22(33)19-20(17-9-8-16(25)10-15(17)2)27-23(28-21(19)30)29-24(3,11-31)12-32/h4-10,31-32H,11-13H2,1-3H3,(H,26,33)(H,27,28,29).

What are the key properties of 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?

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 has a molecular weight of 451.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 69462141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).