(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate

C7H7ClN4O2 — CID 88937762

IUPAC(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate
SMILES[H]/N=C(\N)c1cnc(OC(=O)CCl)nc1
InChIInChI=1S/C7H7ClN4O2/c8-1-5(13)14-7-11-2-4(3-12-7)6(9)10/h2-3H,1H2,(H3,9,10)
InChIKeyVDEWDSPVQDDFIN-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.10
Rot. Bonds3

About (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate

(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate (PubChem CID 88937762) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate
PubChem CID88937762
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate
SMILES[H]/N=C(\N)c1cnc(OC(=O)CCl)nc1
InChIInChI=1S/C7H7ClN4O2/c8-1-5(13)14-7-11-2-4(3-12-7)6(9)10/h2-3H,1H2,(H3,9,10)
InChIKeyVDEWDSPVQDDFIN-UHFFFAOYSA-N
XLogP-0.10
TPSA101.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate?
The IUPAC name of (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate (CID 88937762) is (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate.
What is the SMILES notation for (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate?
The canonical SMILES for (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate is [H]/N=C(\N)c1cnc(OC(=O)CCl)nc1.
What is the InChIKey of (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate?
The InChIKey is VDEWDSPVQDDFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c8-1-5(13)14-7-11-2-4(3-12-7)6(9)10/h2-3H,1H2,(H3,9,10).
What are the key properties of (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate?
(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate has a molecular weight of 214.61 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate is sourced from PubChem (CID 88937762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).