[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate

C25H25N3O6 — CID 3976756

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C25H25N3O6/c1-14(2)12-28-22(26)21(23(30)27(3)25(28)32)17(29)13-33-24(31)20-15-8-4-6-10-18(15)34-19-11-7-5-9-16(19)20/h4-11,14,20H,12-13,26H2,1-3H3
InChIKeyHNOWPKWQAXHQEE-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.45
Rot. Bonds6

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 3976756) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID3976756
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C25H25N3O6/c1-14(2)12-28-22(26)21(23(30)27(3)25(28)32)17(29)13-33-24(31)20-15-8-4-6-10-18(15)34-19-11-7-5-9-16(19)20/h4-11,14,20H,12-13,26H2,1-3H3
InChIKeyHNOWPKWQAXHQEE-UHFFFAOYSA-N
XLogP2.45
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861653
trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777255
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2103460
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4832979
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55317960
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate
CID 3553467
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687482
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 4875429
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 5162739
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 3976756) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)C2c3ccccc3Oc3ccccc32)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] 9H-xanthene-9-carboxylate?
The InChIKey is HNOWPKWQAXHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-14(2)12-28-22(26)21(23(30)27(3)25(28)32)17(29)13-33-24(31)20-15-8-4-6-10-18(15)34-19-11-7-5-9-16(19)20/h4-11,14,20H,12-13,26H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 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] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 3976756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).