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

C22H23N3O6 — CID 2083979

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C22H23N3O6/c1-12(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)11-31-21(29)15-8-13-6-4-5-7-14(13)9-16(15)26/h4-9,12,26H,10-11,23H2,1-3H3
InChIKeyPDPXPSFGKVOGSM-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.68
Rot. Bonds6

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2083979) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID2083979
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C22H23N3O6/c1-12(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)11-31-21(29)15-8-13-6-4-5-7-14(13)9-16(15)26/h4-9,12,26H,10-11,23H2,1-3H3
InChIKeyPDPXPSFGKVOGSM-UHFFFAOYSA-N
XLogP1.68
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2362720
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4126140
3-Hydroxy-2-naphthalenecarboxylic acid [2-(4-methyl-1-piperidinyl)-2-oxoethyl] ester
CID 2095897
(2-Oxo-2-piperidin-1-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2388572
3-Hydroxy-2-naphthalenecarboxylic acid [2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl] ester
CID 2999033
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 3302100
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416106
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 25161777
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2483010
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 24981135
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2099049
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2369696

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 2083979) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc3ccccc3cc2O)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is PDPXPSFGKVOGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-12(2)10-25-19(23)18(20(28)24(3)22(25)30)17(27)11-31-21(29)15-8-13-6-4-5-7-14(13)9-16(15)26/h4-9,12,26H,10-11,23H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2083979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).