tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H25N3O6 — CID 651246

IUPACtert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(N)=O
InChIInChI=1S/C19H25N3O6/c1-10-15(17(24)28-19(2,3)4)16(22-18(25)21-10)11-6-7-12(13(8-11)26-5)27-9-14(20)23/h6-8,16H,9H2,1-5H3,(H2,20,23)(H2,21,22,25)
InChIKeyOAIIMBQLMVMTBF-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.53
Rot. Bonds6

About tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 651246) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID651246
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(N)=O
InChIInChI=1S/C19H25N3O6/c1-10-15(17(24)28-19(2,3)4)16(22-18(25)21-10)11-6-7-12(13(8-11)26-5)27-9-14(20)23/h6-8,16H,9H2,1-5H3,(H2,20,23)(H2,21,22,25)
InChIKeyOAIIMBQLMVMTBF-UHFFFAOYSA-N
XLogP1.53
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 651246) is tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OC(C)(C)C)ccc1OCC(N)=O.
What is the InChIKey of tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OAIIMBQLMVMTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-10-15(17(24)28-19(2,3)4)16(22-18(25)21-10)11-6-7-12(13(8-11)26-5)27-9-14(20)23/h6-8,16H,9H2,1-5H3,(H2,20,23)(H2,21,22,25).
What are the key properties of tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 651246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).