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

C21H27N3O6 — CID 177392371

IUPACdiethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccccc1
InChIInChI=1S/C21H27N3O6/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/h7-13,16-17,20H,5-6H2,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyCNFWOKHSMFTGSO-KRWDZBQOSA-N
MW417.46 g/mol
LogP2.66
Rot. Bonds11

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

diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate (PubChem CID 177392371) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
PubChem CID177392371
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Namediethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccccc1
InChIInChI=1S/C21H27N3O6/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/h7-13,16-17,20H,5-6H2,1-4H3,(H,22,23,24)/t17-/m0/s1
InChIKeyCNFWOKHSMFTGSO-KRWDZBQOSA-N
XLogP2.66
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.66
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 diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate (CID 177392371) is diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccccc1.
What is the InChIKey of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate?
The InChIKey is CNFWOKHSMFTGSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O6/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/h7-13,16-17,20H,5-6H2,1-4H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate?
diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate has a molecular weight of 417.46 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-phenylmethyl]propanedioate is sourced from PubChem (CID 177392371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).