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

C19H21Cl2N3O5 — CID 4025398

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C19H21Cl2N3O5/c1-10(2)8-24-17(22)16(18(27)23(3)19(24)28)14(25)9-29-15(26)7-11-4-5-12(20)13(21)6-11/h4-6,10H,7-9,22H2,1-3H3
InChIKeyPLZDXKJZHGEQNV-UHFFFAOYSA-N
MW442.30 g/mol
LogP2.06
Rot. Bonds7

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (PubChem CID 4025398) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
PubChem CID4025398
Molecular FormulaC19H21Cl2N3O5
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C19H21Cl2N3O5/c1-10(2)8-24-17(22)16(18(27)23(3)19(24)28)14(25)9-29-15(26)7-11-4-5-12(20)13(21)6-11/h4-6,10H,7-9,22H2,1-3H3
InChIKeyPLZDXKJZHGEQNV-UHFFFAOYSA-N
XLogP2.06
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(3,4-dichlorophenyl)acetate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate (CID 4025398) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate is CC(C)Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)c(Cl)c2)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-(3,4-dichlorophenyl)acetate?
The InChIKey is PLZDXKJZHGEQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O5/c1-10(2)8-24-17(22)16(18(27)23(3)19(24)28)14(25)9-29-15(26)7-11-4-5-12(20)13(21)6-11/h4-6,10H,7-9,22H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate has a molecular weight of 442.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 4025398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).