(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate

C7H8ClN5O2 — CID 154058320

IUPAC(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate
SMILESCC(N)=NOC(=O)c1c(N)ncnc1Cl
InChIInChI=1S/C7H8ClN5O2/c1-3(9)13-15-7(14)4-5(8)11-2-12-6(4)10/h2H,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyKJMHOAZFRGPHOX-UHFFFAOYSA-N
MW229.63 g/mol
LogP0.16
Rot. Bonds2

About (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate

(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate (PubChem CID 154058320) has the molecular formula C7H8ClN5O2 and a molecular weight of 229.63 g/mol. Its IUPAC name is (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate
PubChem CID154058320
Molecular FormulaC7H8ClN5O2
Molecular Weight229.63 g/mol
Exact Mass229.04
IUPAC Name(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate
SMILESCC(N)=NOC(=O)c1c(N)ncnc1Cl
InChIInChI=1S/C7H8ClN5O2/c1-3(9)13-15-7(14)4-5(8)11-2-12-6(4)10/h2H,1H3,(H2,9,13)(H2,10,11,12)
InChIKeyKJMHOAZFRGPHOX-UHFFFAOYSA-N
XLogP0.16
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate?
The IUPAC name of (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate (CID 154058320) is (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate.
What is the SMILES notation for (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate?
The canonical SMILES for (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate is CC(N)=NOC(=O)c1c(N)ncnc1Cl.
What is the InChIKey of (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate?
The InChIKey is KJMHOAZFRGPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O2/c1-3(9)13-15-7(14)4-5(8)11-2-12-6(4)10/h2H,1H3,(H2,9,13)(H2,10,11,12).
What are the key properties of (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate?
(1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate has a molecular weight of 229.63 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoethylideneamino) 4-amino-6-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 154058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).