9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one

C20H21N5O2 — CID 68699378

IUPAC9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one
SMILESCC1NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccccc1
InChIInChI=1S/C20H21N5O2/c1-13-15(9-18(26)14-5-3-2-4-6-14)20-24-17(16-7-8-21-11-22-16)10-19(27)25(20)12-23-13/h2-8,10-11,13,15,18,23,26H,9,12H2,1H3
InChIKeyPHJVFRQTOGUADC-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.86
Rot. Bonds4

About 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one

9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one (PubChem CID 68699378) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one
PubChem CID68699378
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one
SMILESCC1NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccccc1
InChIInChI=1S/C20H21N5O2/c1-13-15(9-18(26)14-5-3-2-4-6-14)20-24-17(16-7-8-21-11-22-16)10-19(27)25(20)12-23-13/h2-8,10-11,13,15,18,23,26H,9,12H2,1H3
InChIKeyPHJVFRQTOGUADC-UHFFFAOYSA-N
XLogP1.86
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.86
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-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one?
The IUPAC name of 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one (CID 68699378) is 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one.
What is the SMILES notation for 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one?
The canonical SMILES for 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one is CC1NCn2c(nc(-c3ccncn3)cc2=O)C1CC(O)c1ccccc1.
What is the InChIKey of 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one?
The InChIKey is PHJVFRQTOGUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-15(9-18(26)14-5-3-2-4-6-14)20-24-17(16-7-8-21-11-22-16)10-19(27)25(20)12-23-13/h2-8,10-11,13,15,18,23,26H,9,12H2,1H3.
What are the key properties of 9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one?
9-(2-hydroxy-2-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 363.42 g/mol, XLogP of 1.86, 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-phenylethyl)-8-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 68699378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).