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

C26H32N4O6 — CID 25162112

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N4O6/c1-2-29(20-21(27)30(24(34)28-22(20)32)13-16-6-4-3-5-7-16)19(31)14-36-23(33)25-9-17-8-18(10-25)12-26(35,11-17)15-25/h3-7,17-18,35H,2,8-15,27H2,1H3,(H,28,32,34)
InChIKeyRHDCKTDQLCBNCS-UHFFFAOYSA-N
MW496.56 g/mol
LogP1.39
Rot. Bonds7

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 25162112) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID25162112
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N4O6/c1-2-29(20-21(27)30(24(34)28-22(20)32)13-16-6-4-3-5-7-16)19(31)14-36-23(33)25-9-17-8-18(10-25)12-26(35,11-17)15-25/h3-7,17-18,35H,2,8-15,27H2,1H3,(H,28,32,34)
InChIKeyRHDCKTDQLCBNCS-UHFFFAOYSA-N
XLogP1.39
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.39
H-Bond Donors ≤ 53
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)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 25162112) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CCN(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)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is RHDCKTDQLCBNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-2-29(20-21(27)30(24(34)28-22(20)32)13-16-6-4-3-5-7-16)19(31)14-36-23(33)25-9-17-8-18(10-25)12-26(35,11-17)15-25/h3-7,17-18,35H,2,8-15,27H2,1H3,(H,28,32,34).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 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)-ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 25162112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).