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

C20H28N4O6 — CID 3000064

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccco2)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O6/c1-4-5-9-24-17(21)16(18(26)22-20(24)28)23(10-8-13(2)3)15(25)12-30-19(27)14-7-6-11-29-14/h6-7,11,13H,4-5,8-10,12,21H2,1-3H3,(H,22,26,28)
InChIKeyMRUCPVOAUZPQKM-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.75
Rot. Bonds10

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

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate (PubChem CID 3000064) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate
PubChem CID3000064
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccco2)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O6/c1-4-5-9-24-17(21)16(18(26)22-20(24)28)23(10-8-13(2)3)15(25)12-30-19(27)14-7-6-11-29-14/h6-7,11,13H,4-5,8-10,12,21H2,1-3H3,(H,22,26,28)
InChIKeyMRUCPVOAUZPQKM-UHFFFAOYSA-N
XLogP1.75
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(furan-2-yl)prop-2-enamide
CID 2465668
(E)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-3-(furan-2-yl)prop-2-enamide
CID 2563667
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 16347968
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 18227503
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 24687767
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 24980207
N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 24982924
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 25162117
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethylfuran-2-carboxamide
CID 9506465
ethyl 4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16299412
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methylfuran-2-carboxamide
CID 22110757
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4831404

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate (CID 3000064) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2ccco2)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] furan-2-carboxylate?
The InChIKey is MRUCPVOAUZPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-4-5-9-24-17(21)16(18(26)22-20(24)28)23(10-8-13(2)3)15(25)12-30-19(27)14-7-6-11-29-14/h6-7,11,13H,4-5,8-10,12,21H2,1-3H3,(H,22,26,28).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 1.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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] furan-2-carboxylate is sourced from PubChem (CID 3000064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).