[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium

C23H27N4O3+ — CID 8017078

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium
SMILESCCCn1c(N)c(C(=O)C[NH+](C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N4O3/c1-3-14-27-21(24)19(22(29)25-23(27)30)18(28)15-26(2)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,20H,3,14-15,24H2,1-2H3,(H,25,29,30)/p+1
InChIKeyJHSOPARWYZPCNJ-UHFFFAOYSA-O
MW407.49 g/mol
LogP1.02
Rot. Bonds8

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium (PubChem CID 8017078) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium
PubChem CID8017078
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium
SMILESCCCn1c(N)c(C(=O)C[NH+](C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H26N4O3/c1-3-14-27-21(24)19(22(29)25-23(27)30)18(28)15-26(2)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,20H,3,14-15,24H2,1-2H3,(H,25,29,30)/p+1
InChIKeyJHSOPARWYZPCNJ-UHFFFAOYSA-O
XLogP1.02
TPSA102.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9120213
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7697349
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7873248
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658638
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725732
6-amino-5-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetyl]-1-propylpyrimidine-2,4-dione
CID 8923342
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970615
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 9336775
6-amino-5-[2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]acetyl]-1-propylpyrimidine-2,4-dione
CID 9129626
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569782
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517339
6-amino-5-[2-[(2-methoxyphenyl)methyl-methylamino]acetyl]-1-propylpyrimidine-2,4-dione
CID 4851075

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium (CID 8017078) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium is CCCn1c(N)c(C(=O)C[NH+](C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium?
The InChIKey is JHSOPARWYZPCNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-3-14-27-21(24)19(22(29)25-23(27)30)18(28)15-26(2)20(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,20H,3,14-15,24H2,1-2H3,(H,25,29,30)/p+1.
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium has a molecular weight of 407.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-benzhydryl-methylazanium is sourced from PubChem (CID 8017078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).