9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one

C21H21Cl2N5O2 — CID 68697335

IUPAC9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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)C1C[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N5O2/c1-21(2)14(8-18(29)13-4-3-12(22)7-15(13)23)20-27-17(16-5-6-24-10-25-16)9-19(30)28(20)11-26-21/h3-7,9-10,14,18,26,29H,8,11H2,1-2H3/t14?,18-/m0/s1
InChIKeyWOHMWYQBAZZRIV-IBYPIGCZSA-N
MW446.34 g/mol
LogP3.55
Rot. Bonds4

About 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one

9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one (PubChem CID 68697335) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one
PubChem CID68697335
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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)C1C[C@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N5O2/c1-21(2)14(8-18(29)13-4-3-12(22)7-15(13)23)20-27-17(16-5-6-24-10-25-16)9-19(30)28(20)11-26-21/h3-7,9-10,14,18,26,29H,8,11H2,1-2H3/t14?,18-/m0/s1
InChIKeyWOHMWYQBAZZRIV-IBYPIGCZSA-N
XLogP3.55
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one with MolForge

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Related Compounds

9-[(2S)-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 68696536
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
10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600833
1-[2-(4-fluorophenyl)-2-oxoethyl]-2,2-dimethyl-8-pyrimidin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one
CID 68694588
9-(2,3-dihydro-1H-inden-2-ylmethyl)-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 10200238
3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177
1-[3-(2-fluorophenyl)propyl]-2,2-dimethyl-7-pyrimidin-4-yl-3H-imidazo[1,2-a]pyrimidin-5-one;hydrochloride
CID 68697215
N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24987178
10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44601135
1-(2,4-dichlorophenyl)-2-(pyridin-4-ylmethylamino)ethanol
CID 111114875
1-(2,4-dichlorophenyl)-2-(4-ethylpiperidin-2-yl)ethanol
CID 114426133
1-(2,4-dichlorophenyl)-2-(dimethylamino)ethanol
CID 15501082

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The IUPAC name of 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one (CID 68697335) is 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The canonical SMILES for 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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)C1C[C@H](O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
The InChIKey is WOHMWYQBAZZRIV-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-21(2)14(8-18(29)13-4-3-12(22)7-15(13)23)20-27-17(16-5-6-24-10-25-16)9-19(30)28(20)11-26-21/h3-7,9-10,14,18,26,29H,8,11H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one?
9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 446.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxyethyl]-8,8-dimethyl-2-pyrimidin-4-yl-7,9-dihydro-6H-pyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 68697335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).