[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid

C13H12ClN5O4 — CID 90889060

IUPAC[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
SMILESCON=Cc1c(N)ncnc1Oc1ccc(NC(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClN5O4/c1-22-18-5-8-11(15)16-6-17-12(8)23-7-2-3-10(9(14)4-7)19-13(20)21/h2-6,19H,1H3,(H,20,21)(H2,15,16,17)
InChIKeyUXMOSKYQVKNTTG-UHFFFAOYSA-N
MW337.72 g/mol
LogP2.57
Rot. Bonds5

About [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid

[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid (PubChem CID 90889060) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid.

Molecular Properties

Compound Name[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
PubChem CID90889060
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC Name[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
SMILESCON=Cc1c(N)ncnc1Oc1ccc(NC(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClN5O4/c1-22-18-5-8-11(15)16-6-17-12(8)23-7-2-3-10(9(14)4-7)19-13(20)21/h2-6,19H,1H3,(H,20,21)(H2,15,16,17)
InChIKeyUXMOSKYQVKNTTG-UHFFFAOYSA-N
XLogP2.57
TPSA131.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid?
The IUPAC name of [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid (CID 90889060) is [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid.
What is the SMILES notation for [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid?
The canonical SMILES for [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid is CON=Cc1c(N)ncnc1Oc1ccc(NC(=O)O)c(Cl)c1.
What is the InChIKey of [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid?
The InChIKey is UXMOSKYQVKNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4/c1-22-18-5-8-11(15)16-6-17-12(8)23-7-2-3-10(9(14)4-7)19-13(20)21/h2-6,19H,1H3,(H,20,21)(H2,15,16,17).
What are the key properties of [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid?
[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid has a molecular weight of 337.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid is sourced from PubChem (CID 90889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).