[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate

C26H32N4O5 — CID 4853648

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N4O5/c1-4-5-13-30-23(27)22(24(32)28-26(30)34)29(14-12-17(2)3)21(31)16-35-25(33)20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17H,4-5,12-14,16,27H2,1-3H3,(H,28,32,34)
InChIKeyJUXOWFSJGVRADC-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.31
Rot. Bonds10

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate (PubChem CID 4853648) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
PubChem CID4853648
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N4O5/c1-4-5-13-30-23(27)22(24(32)28-26(30)34)29(14-12-17(2)3)21(31)16-35-25(33)20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17H,4-5,12-14,16,27H2,1-3H3,(H,28,32,34)
InChIKeyJUXOWFSJGVRADC-UHFFFAOYSA-N
XLogP3.31
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate (CID 4853648) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate?
The InChIKey is JUXOWFSJGVRADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-4-5-13-30-23(27)22(24(32)28-26(30)34)29(14-12-17(2)3)21(31)16-35-25(33)20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17H,4-5,12-14,16,27H2,1-3H3,(H,28,32,34).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] naphthalene-2-carboxylate is sourced from PubChem (CID 4853648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).