N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide

C9H13N4O3+ — CID 76852012

IUPACN-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide
SMILESCCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](C)=C1N
InChIInChI=1S/C9H12N4O3/c1-4-5(14)11-6-7(10)12(2)9(16)13(3)8(6)15/h10H,4H2,1-3H3/p+1/b11-6-
InChIKeyGQWFHSMQYKLSIH-WDZFZDKYSA-O
MW225.23 g/mol
LogP-1.04
Rot. Bonds1

About N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide

N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide (PubChem CID 76852012) has the molecular formula C9H13N4O3+ and a molecular weight of 225.23 g/mol. Its IUPAC name is N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide.

Molecular Properties

Compound NameN-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide
PubChem CID76852012
Molecular FormulaC9H13N4O3+
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC NameN-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide
SMILESCCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](C)=C1N
InChIInChI=1S/C9H12N4O3/c1-4-5(14)11-6-7(10)12(2)9(16)13(3)8(6)15/h10H,4H2,1-3H3/p+1/b11-6-
InChIKeyGQWFHSMQYKLSIH-WDZFZDKYSA-O
XLogP-1.04
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-1.04
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

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
Dimethylpropylxanthine
CID 129735825
9-Methylpurine-2,6,8-trione
CID 53249617
1-Propylpurine-2,6-dione
CID 70421029
(5-Imino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene)cyanamide
CID 21857658
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
1,3-Dimethylpurin-3-ium-2,6-dione
CID 44483237
3-Isobutyl-1-methylxanthine; Isobutylmethylxanthine
CID 44483258
1,3-Dipropylpurin-3-ium-2,6-dione
CID 45039100
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)azanium
CID 70789209
N-(4-amino-1-methyl-2,6-dioxopyrimidin-5-ylidene)acetamide;hydrate
CID 71303636

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide?
The IUPAC name of N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide (CID 76852012) is N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide.
What is the SMILES notation for N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide?
The canonical SMILES for N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide is CCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](C)=C1N.
What is the InChIKey of N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide?
The InChIKey is GQWFHSMQYKLSIH-WDZFZDKYSA-O. The full InChI is InChI=1S/C9H12N4O3/c1-4-5(14)11-6-7(10)12(2)9(16)13(3)8(6)15/h10H,4H2,1-3H3/p+1/b11-6-.
What are the key properties of N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide?
N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide has a molecular weight of 225.23 g/mol, XLogP of -1.04, 1 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-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)propanamide is sourced from PubChem (CID 76852012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).