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

C14H23N4O3+ — CID 72729970

IUPACN-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
SMILESCC(=O)/N=C1\C(=O)N(CC(C)C)C(=O)[N+](CC(C)C)=C1N
InChIInChI=1S/C14H22N4O3/c1-8(2)6-17-12(15)11(16-10(5)19)13(20)18(14(17)21)7-9(3)4/h8-9,15H,6-7H2,1-5H3/p+1/b16-11-
InChIKeyLLMZKIKSQWHDCY-WJDWOHSUSA-O
MW295.36 g/mol
LogP0.62
Rot. Bonds4

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

N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide (PubChem CID 72729970) has the molecular formula C14H23N4O3+ and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
PubChem CID72729970
Molecular FormulaC14H23N4O3+
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC NameN-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide
SMILESCC(=O)/N=C1\C(=O)N(CC(C)C)C(=O)[N+](CC(C)C)=C1N
InChIInChI=1S/C14H22N4O3/c1-8(2)6-17-12(15)11(16-10(5)19)13(20)18(14(17)21)7-9(3)4/h8-9,15H,6-7H2,1-5H3/p+1/b16-11-
InChIKeyLLMZKIKSQWHDCY-WJDWOHSUSA-O
XLogP0.62
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.62
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-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Dimethylpropylxanthine
CID 129735825
3-Isobutyl-1-methylxanthine; Isobutylmethylxanthine
CID 44483258
1,3-Dipropylpurin-3-ium-2,6-dione
CID 45039100
N-(4-amino-1-methyl-2,6-dioxopyrimidin-5-ylidene)acetamide
CID 71303637
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856
1,3-Diethylpurin-3-ium-2,6-dione
CID 73794307
N-(6-Amino-2,4-dioxo-1,3-dipropyl-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 74041508
N-[6-Amino-3-methyl-1-(2-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]acetamide
CID 75094852
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-3-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 76852021

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The IUPAC name of N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide (CID 72729970) is N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide.
What is the SMILES notation for N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The canonical SMILES for N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide is CC(=O)/N=C1\C(=O)N(CC(C)C)C(=O)[N+](CC(C)C)=C1N.
What is the InChIKey of N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
The InChIKey is LLMZKIKSQWHDCY-WJDWOHSUSA-O. The full InChI is InChI=1S/C14H22N4O3/c1-8(2)6-17-12(15)11(16-10(5)19)13(20)18(14(17)21)7-9(3)4/h8-9,15H,6-7H2,1-5H3/p+1/b16-11-.
What are the key properties of N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide?
N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide has a molecular weight of 295.36 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1,3-bis(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]acetamide is sourced from PubChem (CID 72729970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).