(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C20H28N2O3 — CID 4642

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IUPAC(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
InChIKeyDUDKAZCAISNGQN-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.73
Rot. Bonds5

About (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 4642) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID4642
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
InChIKeyDUDKAZCAISNGQN-UHFFFAOYSA-N
XLogP2.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benactyzine
CID 9330
Oxyphenonium
CID 5749
Oxyphenonium Bromide
CID 5748
Oxyphencyclimine Hydrochloride
CID 66061
Benactyzine Hydrochloride
CID 66448
Pipethanate Ethobromide
CID 168088
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2,2-diphenylacetyl)oxy)-N-methyl-, bromide (1:1)
CID 18493
Lachesine Chloride
CID 14415
Ethanaminium, 2-((2-hydroxy-2,2-diphenylacetyl)oxy)-N,N,N-trimethyl-, iodide (1:1)
CID 71518
Oxyclipine
CID 118984357
Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride
CID 101533
2-(4-Methyl-1-piperazinyl)ethyl hydroxy(diphenyl)acetate
CID 200367

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 4642) is (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is DUDKAZCAISNGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3.
What are the key properties of (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 344.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 4642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).