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

C29H30N4O6 — CID 24982651

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H30N4O6/c1-18(2)15-32(25-26(30)33(29(37)31-27(25)35)16-19-9-5-4-6-10-19)24(34)17-39-28(36)22-13-20-11-7-8-12-21(20)14-23(22)38-3/h4-14,18H,15-17,30H2,1-3H3,(H,31,35,37)
InChIKeyGPQWLVYOSNEIOJ-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.17
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 24982651) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID24982651
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H30N4O6/c1-18(2)15-32(25-26(30)33(29(37)31-27(25)35)16-19-9-5-4-6-10-19)24(34)17-39-28(36)22-13-20-11-7-8-12-21(20)14-23(22)38-3/h4-14,18H,15-17,30H2,1-3H3,(H,31,35,37)
InChIKeyGPQWLVYOSNEIOJ-UHFFFAOYSA-N
XLogP3.17
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.17
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-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 24982651) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N(CC(C)C)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-methoxynaphthalene-2-carboxylate?
The InChIKey is GPQWLVYOSNEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-18(2)15-32(25-26(30)33(29(37)31-27(25)35)16-19-9-5-4-6-10-19)24(34)17-39-28(36)22-13-20-11-7-8-12-21(20)14-23(22)38-3/h4-14,18H,15-17,30H2,1-3H3,(H,31,35,37).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 3.17, 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-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 24982651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).