[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate

C9H10Cl2N4O2 — CID 131742241

IUPAC[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate
SMILESCC(C)C(N)=NOC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C9H10Cl2N4O2/c1-4(2)8(12)15-17-9(16)5-6(10)13-3-14-7(5)11/h3-4H,1-2H3,(H2,12,15)
InChIKeyYLNTWZUKOIBVJM-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.87
Rot. Bonds3

About [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate

[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate (PubChem CID 131742241) has the molecular formula C9H10Cl2N4O2 and a molecular weight of 277.11 g/mol. Its IUPAC name is [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate
PubChem CID131742241
Molecular FormulaC9H10Cl2N4O2
Molecular Weight277.11 g/mol
Exact Mass276.02
IUPAC Name[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate
SMILESCC(C)C(N)=NOC(=O)c1c(Cl)ncnc1Cl
InChIInChI=1S/C9H10Cl2N4O2/c1-4(2)8(12)15-17-9(16)5-6(10)13-3-14-7(5)11/h3-4H,1-2H3,(H2,12,15)
InChIKeyYLNTWZUKOIBVJM-UHFFFAOYSA-N
XLogP1.87
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate?
The IUPAC name of [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate (CID 131742241) is [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate?
The canonical SMILES for [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate is CC(C)C(N)=NOC(=O)c1c(Cl)ncnc1Cl.
What is the InChIKey of [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate?
The InChIKey is YLNTWZUKOIBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O2/c1-4(2)8(12)15-17-9(16)5-6(10)13-3-14-7(5)11/h3-4H,1-2H3,(H2,12,15).
What are the key properties of [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate?
[(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate has a molecular weight of 277.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-methylpropylidene)amino] 4,6-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 131742241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).