ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate

C22H26N3O5+ — CID 2094018

IUPACethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25N3O5/c1-5-30-21(26)17-18(13-9-7-6-8-10-13)24-22(23)25-19(17)14-11-15(27-2)20(29-4)16(12-14)28-3/h6-12,19H,5H2,1-4H3,(H3,23,24,25)/p+1/t19-/m1/s1
InChIKeyGROHCEZWGUAQAQ-LJQANCHMSA-O
MW412.47 g/mol
LogP0.73
Rot. Bonds7

About ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate

ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate (PubChem CID 2094018) has the molecular formula C22H26N3O5+ and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate
PubChem CID2094018
Molecular FormulaC22H26N3O5+
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nameethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H25N3O5/c1-5-30-21(26)17-18(13-9-7-6-8-10-13)24-22(23)25-19(17)14-11-15(27-2)20(29-4)16(12-14)28-3/h6-12,19H,5H2,1-4H3,(H3,23,24,25)/p+1/t19-/m1/s1
InChIKeyGROHCEZWGUAQAQ-LJQANCHMSA-O
XLogP0.73
TPSA106.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate?
The IUPAC name of ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate (CID 2094018) is ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(N)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate?
The InChIKey is GROHCEZWGUAQAQ-LJQANCHMSA-O. The full InChI is InChI=1S/C22H25N3O5/c1-5-30-21(26)17-18(13-9-7-6-8-10-13)24-22(23)25-19(17)14-11-15(27-2)20(29-4)16(12-14)28-3/h6-12,19H,5H2,1-4H3,(H3,23,24,25)/p+1/t19-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate?
ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-amino-6-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate is sourced from PubChem (CID 2094018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).