N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide

C12H19N4O3+ — CID 75094852

IUPACN-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
SMILESCCC(C)C[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(C)C1=O
InChIInChI=1S/C12H18N4O3/c1-5-7(2)6-16-10(13)9(14-8(3)17)11(18)15(4)12(16)19/h7,13H,5-6H2,1-4H3/p+1/b14-9-
InChIKeyOOAJTXCTMYPHQG-ZROIWOOFSA-O
MW267.31 g/mol
LogP-0.02
Rot. Bonds3

About N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide

N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide (PubChem CID 75094852) has the molecular formula C12H19N4O3+ and a molecular weight of 267.31 g/mol. Its IUPAC name is N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
PubChem CID75094852
Molecular FormulaC12H19N4O3+
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC NameN-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
SMILESCCC(C)C[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(C)C1=O
InChIInChI=1S/C12H18N4O3/c1-5-7(2)6-16-10(13)9(14-8(3)17)11(18)15(4)12(16)19/h7,13H,5-6H2,1-4H3/p+1/b14-9-
InChIKeyOOAJTXCTMYPHQG-ZROIWOOFSA-O
XLogP-0.02
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,4-Trimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 151387480
6-Amino-1-butyl-5,5-diethyl-3-methylpyrimidin-1-ium-2,4-dione
CID 1612229
1,3,8-Trimethyl-8-propan-2-ylpurine-2,6-dione
CID 24156896
3-Isobutyl-1-methylxanthine; Isobutylmethylxanthine
CID 44483258
N-(4-amino-1-methyl-2,6-dioxopyrimidin-5-ylidene)acetamide
CID 71303637
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856
N-(6-Amino-1,3-diisobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 72729970
N-(6-Amino-2,4-dioxo-1,3-dipropyl-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 74041508
N-[6-Amino-1-(cyclohexylmethyl)-3-ethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]acetamide
CID 75094848
6-Amino-1,3-dimethyl-5-methyliminopyrimidin-1-ium-2,4-dione
CID 76844507
N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)propanamide
CID 76852012
N-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-methoxybutanamide
CID 76852014

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The IUPAC name of N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide (CID 75094852) is N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide.
What is the SMILES notation for N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The canonical SMILES for N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide is CCC(C)C[N+]1=C(N)/C(=N/C(C)=O)C(=O)N(C)C1=O.
What is the InChIKey of N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The InChIKey is OOAJTXCTMYPHQG-ZROIWOOFSA-O. The full InChI is InChI=1S/C12H18N4O3/c1-5-7(2)6-16-10(13)9(14-8(3)17)11(18)15(4)12(16)19/h7,13H,5-6H2,1-4H3/p+1/b14-9-.
What are the key properties of N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide has a molecular weight of 267.31 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-methyl-3-(2-methylbutyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide is sourced from PubChem (CID 75094852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).