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

C27H38N4O6 — CID 24980570

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C27H38N4O6/c1-3-4-8-19-11-13-21(14-12-19)26(34)37-18-22(32)30(15-16-36-2)23-24(28)31(27(35)29-25(23)33)17-20-9-6-5-7-10-20/h5-7,9-10,19,21H,3-4,8,11-18,28H2,1-2H3,(H,29,33,35)
InChIKeyNEJZIISWRGZNRN-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.69
Rot. Bonds12

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 24980570) 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-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
PubChem CID24980570
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-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1
InChIInChI=1S/C27H38N4O6/c1-3-4-8-19-11-13-21(14-12-19)26(34)37-18-22(32)30(15-16-36-2)23-24(28)31(27(35)29-25(23)33)17-20-9-6-5-7-10-20/h5-7,9-10,19,21H,3-4,8,11-18,28H2,1-2H3,(H,29,33,35)
InChIKeyNEJZIISWRGZNRN-UHFFFAOYSA-N
XLogP2.69
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.69
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-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (CID 24980570) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-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-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is NEJZIISWRGZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-3-4-8-19-11-13-21(14-12-19)26(34)37-18-22(32)30(15-16-36-2)23-24(28)31(27(35)29-25(23)33)17-20-9-6-5-7-10-20/h5-7,9-10,19,21H,3-4,8,11-18,28H2,1-2H3,(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-butylcyclohexane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 2.69, 12 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-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 24980570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).