diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate

C21H33N3O6 — CID 177432735

IUPACdiethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1
InChIInChI=1S/C21H33N3O6/c1-5-29-18(25)16(19(26)30-6-2)17(14-10-8-7-9-11-14)24-21-22-13-12-15(23-21)20(27-3)28-4/h12-14,16-17,20H,5-11H2,1-4H3,(H,22,23,24)/t17-/m1/s1
InChIKeyVQBZIOYGRYSKEY-QGZVFWFLSA-N
MW423.51 g/mol
LogP2.87
Rot. Bonds11

About diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate

diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate (PubChem CID 177432735) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
PubChem CID177432735
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Namediethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1
InChIInChI=1S/C21H33N3O6/c1-5-29-18(25)16(19(26)30-6-2)17(14-10-8-7-9-11-14)24-21-22-13-12-15(23-21)20(27-3)28-4/h12-14,16-17,20H,5-11H2,1-4H3,(H,22,23,24)/t17-/m1/s1
InChIKeyVQBZIOYGRYSKEY-QGZVFWFLSA-N
XLogP2.87
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Cyclohexyloxy-2-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-2-methyl-3-oxopropanoic acid
CID 141514968
diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
CID 177392371
dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
CID 177402650
diethyl 2-[(S)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
CID 177444636
dimethyl 2-[(S)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
CID 177529922
dimethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
CID 177540140
dimethyl 2-[(S)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methylphenyl)methyl]propanedioate
CID 177551390
diethyl 2-[(S)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
CID 177583658
dimethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methylphenyl)methyl]propanedioate
CID 177585853
dimethyl 2-[(S)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
CID 177605479

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate (CID 177432735) is diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1.
What is the InChIKey of diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The InChIKey is VQBZIOYGRYSKEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-5-29-18(25)16(19(26)30-6-2)17(14-10-8-7-9-11-14)24-21-22-13-12-15(23-21)20(27-3)28-4/h12-14,16-17,20H,5-11H2,1-4H3,(H,22,23,24)/t17-/m1/s1.
What are the key properties of diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate has a molecular weight of 423.51 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate is sourced from PubChem (CID 177432735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).