[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C27H34N4O7 — CID 42915349

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H34N4O7/c1-37-8-7-30(21-22(28)31(25(35)29-23(21)33)14-17-5-3-2-4-6-17)20(32)15-38-24(34)26-10-18-9-19(11-26)13-27(36,12-18)16-26/h2-6,18-19,36H,7-16,28H2,1H3,(H,29,33,35)
InChIKeyAPIKISNMZVPULE-UHFFFAOYSA-N
MW526.59 g/mol
LogP1.02
Rot. Bonds9

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 42915349) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID42915349
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H34N4O7/c1-37-8-7-30(21-22(28)31(25(35)29-23(21)33)14-17-5-3-2-4-6-17)20(32)15-38-24(34)26-10-18-9-19(11-26)13-27(36,12-18)16-26/h2-6,18-19,36H,7-16,28H2,1H3,(H,29,33,35)
InChIKeyAPIKISNMZVPULE-UHFFFAOYSA-N
XLogP1.02
TPSA156.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 24818118
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 24978662
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 24979030
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 24980262
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 24980366
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-phenylbutanoate
CID 24982452
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 25102416
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 25564583
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
CID 24980570
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 24982055
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 2-phenylbutanoate
CID 25163906

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 42915349) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is COCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is APIKISNMZVPULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-37-8-7-30(21-22(28)31(25(35)29-23(21)33)14-17-5-3-2-4-6-17)20(32)15-38-24(34)26-10-18-9-19(11-26)13-27(36,12-18)16-26/h2-6,18-19,36H,7-16,28H2,1H3,(H,29,33,35).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 42915349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).