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

C22H29N3O7 — CID 177389258

IUPACdiethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccc(OC)cc1
InChIInChI=1S/C22H29N3O7/c1-6-31-19(26)17(20(27)32-7-2)18(14-8-10-15(28-3)11-9-14)25-22-23-13-12-16(24-22)21(29-4)30-5/h8-13,17-18,21H,6-7H2,1-5H3,(H,23,24,25)/t18-/m0/s1
InChIKeyBHQXOENGWJHPHS-SFHVURJKSA-N
MW447.49 g/mol
LogP2.67
Rot. Bonds12

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

diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate (PubChem CID 177389258) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate
PubChem CID177389258
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Namediethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccc(OC)cc1
InChIInChI=1S/C22H29N3O7/c1-6-31-19(26)17(20(27)32-7-2)18(14-8-10-15(28-3)11-9-14)25-22-23-13-12-16(24-22)21(29-4)30-5/h8-13,17-18,21H,6-7H2,1-5H3,(H,23,24,25)/t18-/m0/s1
InChIKeyBHQXOENGWJHPHS-SFHVURJKSA-N
XLogP2.67
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

diethyl 2-[(R)-cyclohexyl-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]methyl]propanedioate
CID 177432735
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
4-(dimethoxymethyl)-N-propylpyrimidin-2-amine
CID 146441293
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate (CID 177389258) is diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](Nc1nccc(C(OC)OC)n1)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate?
The InChIKey is BHQXOENGWJHPHS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-6-31-19(26)17(20(27)32-7-2)18(14-8-10-15(28-3)11-9-14)25-22-23-13-12-16(24-22)21(29-4)30-5/h8-13,17-18,21H,6-7H2,1-5H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate?
diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate has a molecular weight of 447.49 g/mol, XLogP of 2.67, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(R)-[[4-(dimethoxymethyl)pyrimidin-2-yl]amino]-(4-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 177389258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).