[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate

C7H7ClN4O2 — CID 123688515

IUPAC[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate
SMILESNC(=NOC(=O)CCl)c1cncnc1
InChIInChI=1S/C7H7ClN4O2/c8-1-6(13)14-12-7(9)5-2-10-4-11-3-5/h2-4H,1H2,(H2,9,12)
InChIKeyNWDKIISPZWKEHY-UHFFFAOYSA-N
MW214.61 g/mol
LogP-0.12
Rot. Bonds3

About [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate

[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate (PubChem CID 123688515) has the molecular formula C7H7ClN4O2 and a molecular weight of 214.61 g/mol. Its IUPAC name is [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate
PubChem CID123688515
Molecular FormulaC7H7ClN4O2
Molecular Weight214.61 g/mol
Exact Mass214.03
IUPAC Name[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate
SMILESNC(=NOC(=O)CCl)c1cncnc1
InChIInChI=1S/C7H7ClN4O2/c8-1-6(13)14-12-7(9)5-2-10-4-11-3-5/h2-4H,1H2,(H2,9,12)
InChIKeyNWDKIISPZWKEHY-UHFFFAOYSA-N
XLogP-0.12
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.61
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
[[amino(pyrazin-2-yl)methylidene]amino] 2-chloroacetate
CID 4293110
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
pyrimidine-5-carboxamide;tetrahydrochloride
CID 141352589
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
[(Z)-[amino(phenyl)methylidene]amino] 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 19290062
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
(propan-2-ylideneamino) 2-chloroacetate
CID 11744797
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
fluoromethyl pyrimidine-5-carboxylate
CID 151471551

Frequently Asked Questions

What is the IUPAC name of [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate?
The IUPAC name of [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate (CID 123688515) is [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate.
What is the SMILES notation for [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate?
The canonical SMILES for [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate is NC(=NOC(=O)CCl)c1cncnc1.
What is the InChIKey of [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate?
The InChIKey is NWDKIISPZWKEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O2/c8-1-6(13)14-12-7(9)5-2-10-4-11-3-5/h2-4H,1H2,(H2,9,12).
What are the key properties of [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate?
[[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate has a molecular weight of 214.61 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyrimidin-5-yl)methylidene]amino] 2-chloroacetate is sourced from PubChem (CID 123688515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).