9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one

C25H25N5O2 — CID 68696535

IUPAC9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one
SMILESCC1(C)NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O2/c1-25(2)19(12-22(31)18-8-7-16-5-3-4-6-17(16)11-18)24-29-21(20-9-10-26-14-27-20)13-23(32)30(24)15-28-25/h3-11,13-14,19,22,28,31H,12,15H2,1-2H3
InChIKeyFJBWYALUSVCGIA-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.40
Rot. Bonds4

About 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one

9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one (PubChem CID 68696535) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one
PubChem CID68696535
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one
SMILESCC1(C)NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccc2ccccc2c1
InChIInChI=1S/C25H25N5O2/c1-25(2)19(12-22(31)18-8-7-16-5-3-4-6-17(16)11-18)24-29-21(20-9-10-26-14-27-20)13-23(32)30(24)15-28-25/h3-11,13-14,19,22,28,31H,12,15H2,1-2H3
InChIKeyFJBWYALUSVCGIA-UHFFFAOYSA-N
XLogP3.40
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The IUPAC name of 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one (CID 68696535) is 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one.
What is the SMILES notation for 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The canonical SMILES for 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one is CC1(C)NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccc2ccccc2c1.
What is the InChIKey of 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The InChIKey is FJBWYALUSVCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-25(2)19(12-22(31)18-8-7-16-5-3-4-6-17(16)11-18)24-29-21(20-9-10-26-14-27-20)13-23(32)30(24)15-28-25/h3-11,13-14,19,22,28,31H,12,15H2,1-2H3.
What are the key properties of 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 427.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-2-naphthalen-2-ylethyl)-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 68696535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).