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

C19H29N3O6 — CID 177402650

IUPACdimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1
InChIInChI=1S/C19H29N3O6/c1-25-16(23)14(17(24)26-2)15(12-8-6-5-7-9-12)22-19-20-11-10-13(21-19)18(27-3)28-4/h10-12,14-15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyWLFWGOGPBLLYNX-OAHLLOKOSA-N
MW395.46 g/mol
LogP2.09
Rot. Bonds9

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

dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate (PubChem CID 177402650) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
PubChem CID177402650
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Namedimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1
InChIInChI=1S/C19H29N3O6/c1-25-16(23)14(17(24)26-2)15(12-8-6-5-7-9-12)22-19-20-11-10-13(21-19)18(27-3)28-4/h10-12,14-15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyWLFWGOGPBLLYNX-OAHLLOKOSA-N
XLogP2.09
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The IUPAC name of dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate (CID 177402650) is dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](Nc1nccc(C(OC)OC)n1)C1CCCCC1.
What is the InChIKey of dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
The InChIKey is WLFWGOGPBLLYNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-25-16(23)14(17(24)26-2)15(12-8-6-5-7-9-12)22-19-20-11-10-13(21-19)18(27-3)28-4/h10-12,14-15,18H,5-9H2,1-4H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate?
dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate has a molecular weight of 395.46 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate is sourced from PubChem (CID 177402650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).