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

C28H28N4O6 — CID 25161777

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O6/c1-17(2)14-31(24-25(29)32(28(37)30-26(24)35)15-18-8-4-3-5-9-18)23(34)16-38-27(36)21-12-19-10-6-7-11-20(19)13-22(21)33/h3-13,17,33H,14-16,29H2,1-2H3,(H,30,35,37)
InChIKeyMWAUGWOFZNXSQA-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.87
Rot. Bonds8

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 25161777) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID25161777
Molecular FormulaC28H28N4O6
Molecular Weight516.55 g/mol
Exact Mass516.20
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C28H28N4O6/c1-17(2)14-31(24-25(29)32(28(37)30-26(24)35)15-18-8-4-3-5-9-18)23(34)16-38-27(36)21-12-19-10-6-7-11-20(19)13-22(21)33/h3-13,17,33H,14-16,29H2,1-2H3,(H,30,35,37)
InChIKeyMWAUGWOFZNXSQA-UHFFFAOYSA-N
XLogP2.87
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.87
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)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 25161777) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1cc2ccccc2cc1O)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-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is MWAUGWOFZNXSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-17(2)14-31(24-25(29)32(28(37)30-26(24)35)15-18-8-4-3-5-9-18)23(34)16-38-27(36)21-12-19-10-6-7-11-20(19)13-22(21)33/h3-13,17,33H,14-16,29H2,1-2H3,(H,30,35,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 2.87, 8 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)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 25161777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).