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

C27H38N4O6 — CID 24979030

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H38N4O6/c1-27(2,3)20-12-10-19(11-13-20)25(34)37-17-21(32)30(14-15-36-4)22-23(28)31(26(35)29-24(22)33)16-18-8-6-5-7-9-18/h5-9,19-20H,10-17,28H2,1-4H3,(H,29,33,35)
InChIKeyZHEFJFJXZATDKE-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.54
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 24979030) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID24979030
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCOCCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C27H38N4O6/c1-27(2,3)20-12-10-19(11-13-20)25(34)37-17-21(32)30(14-15-36-4)22-23(28)31(26(35)29-24(22)33)16-18-8-6-5-7-9-18/h5-9,19-20H,10-17,28H2,1-4H3,(H,29,33,35)
InChIKeyZHEFJFJXZATDKE-UHFFFAOYSA-N
XLogP2.54
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 24979030) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is COCCN(C(=O)COC(=O)C1CCC(C(C)(C)C)CC1)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] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is ZHEFJFJXZATDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-27(2,3)20-12-10-19(11-13-20)25(34)37-17-21(32)30(14-15-36-4)22-23(28)31(26(35)29-24(22)33)16-18-8-6-5-7-9-18/h5-9,19-20H,10-17,28H2,1-4H3,(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] 4-tert-butylcyclohexane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 24979030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).