[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

C23H25ClFN4O3+ — CID 2699448

IUPAC[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESCCn1c(=O)c(C(=O)C[NH+](C)Cc2c(F)cccc2Cl)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-3-28-22(31)20(21(26)29(23(28)32)12-15-8-5-4-6-9-15)19(30)14-27(2)13-16-17(24)10-7-11-18(16)25/h4-11H,3,12-14,26H2,1-2H3/p+1
InChIKeyMVVPBAPTGNEIHS-UHFFFAOYSA-O
MW459.93 g/mol
LogP1.35
Rot. Bonds8

About [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (PubChem CID 2699448) has the molecular formula C23H25ClFN4O3+ and a molecular weight of 459.93 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
PubChem CID2699448
Molecular FormulaC23H25ClFN4O3+
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
SMILESCCn1c(=O)c(C(=O)C[NH+](C)Cc2c(F)cccc2Cl)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24ClFN4O3/c1-3-28-22(31)20(21(26)29(23(28)32)12-15-8-5-4-6-9-15)19(30)14-27(2)13-16-17(24)10-7-11-18(16)25/h4-11H,3,12-14,26H2,1-2H3/p+1
InChIKeyMVVPBAPTGNEIHS-UHFFFAOYSA-O
XLogP1.35
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2500399
6-amino-1-benzyl-5-[2-(5-chloro-2-fluoroanilino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 24583415
6-amino-1-benzyl-3-ethyl-5-[2-[1-(2-fluorophenyl)ethylamino]acetyl]pyrimidine-2,4-dione
CID 18086102
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2477702
6-amino-1-benzyl-3-ethyl-5-[2-[(2R)-2-methylpiperidin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2105210
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 55372418
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium (CID 2699448) is [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is CCn1c(=O)c(C(=O)C[NH+](C)Cc2c(F)cccc2Cl)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
The InChIKey is MVVPBAPTGNEIHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClFN4O3/c1-3-28-22(31)20(21(26)29(23(28)32)12-15-8-5-4-6-9-15)19(30)14-27(2)13-16-17(24)10-7-11-18(16)25/h4-11H,3,12-14,26H2,1-2H3/p+1.
What are the key properties of [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium?
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium has a molecular weight of 459.93 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 2699448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).