5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid

C9H12N4O3 — CID 176971772

IUPAC5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid
SMILES[H]/N=C/c1c(NC(C)C)nc(C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N4O3/c1-4(2)11-6-5(3-10)8(14)13-7(12-6)9(15)16/h3-4,10H,1-2H3,(H,15,16)(H2,11,12,13,14)/b10-3+
InChIKeySNYPAFQGGWUBAW-XCVCLJGOSA-N
MW224.22 g/mol
LogP0.29
Rot. Bonds4

About 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid

5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid (PubChem CID 176971772) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid
PubChem CID176971772
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid
SMILES[H]/N=C/c1c(NC(C)C)nc(C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N4O3/c1-4(2)11-6-5(3-10)8(14)13-7(12-6)9(15)16/h3-4,10H,1-2H3,(H,15,16)(H2,11,12,13,14)/b10-3+
InChIKeySNYPAFQGGWUBAW-XCVCLJGOSA-N
XLogP0.29
TPSA118.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid (CID 176971772) is 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid is [H]/N=C/c1c(NC(C)C)nc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid?
The InChIKey is SNYPAFQGGWUBAW-XCVCLJGOSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-4(2)11-6-5(3-10)8(14)13-7(12-6)9(15)16/h3-4,10H,1-2H3,(H,15,16)(H2,11,12,13,14)/b10-3+.
What are the key properties of 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid?
5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 176971772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).