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

C18H21N3O7 — CID 7870757

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N3O7/c1-9(2)7-21-15(19)14(16(25)20(3)18(21)27)13(24)8-28-17(26)11-5-4-10(22)6-12(11)23/h4-6,9,22-23H,7-8,19H2,1-3H3
InChIKeyBSZRAZQCERKCRG-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.24
Rot. Bonds6

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 7870757) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID7870757
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2O)c(=O)n(C)c1=O
InChIInChI=1S/C18H21N3O7/c1-9(2)7-21-15(19)14(16(25)20(3)18(21)27)13(24)8-28-17(26)11-5-4-10(22)6-12(11)23/h4-6,9,22-23H,7-8,19H2,1-3H3
InChIKeyBSZRAZQCERKCRG-UHFFFAOYSA-N
XLogP0.24
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 7870757) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(O)cc2O)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] 2,4-dihydroxybenzoate?
The InChIKey is BSZRAZQCERKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-9(2)7-21-15(19)14(16(25)20(3)18(21)27)13(24)8-28-17(26)11-5-4-10(22)6-12(11)23/h4-6,9,22-23H,7-8,19H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 391.38 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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] 2,4-dihydroxybenzoate is sourced from PubChem (CID 7870757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).