methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate

C14H14ClN5O4 — CID 53318626

IUPACmethyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)OC)cc1Cl
InChIInChI=1S/C14H14ClN5O4/c1-22-14(21)20-8-3-4-11(10(15)5-8)24-13-9(6-19-23-2)12(16)17-7-18-13/h3-7H,1-2H3,(H,20,21)(H2,16,17,18)/b19-6+
InChIKeyXLTPKZGGWWPOCO-KPSZGOFPSA-N
MW351.75 g/mol
LogP2.66
Rot. Bonds5

About methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate

methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate (PubChem CID 53318626) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate
PubChem CID53318626
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC Namemethyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)OC)cc1Cl
InChIInChI=1S/C14H14ClN5O4/c1-22-14(21)20-8-3-4-11(10(15)5-8)24-13-9(6-19-23-2)12(16)17-7-18-13/h3-7H,1-2H3,(H,20,21)(H2,16,17,18)/b19-6+
InChIKeyXLTPKZGGWWPOCO-KPSZGOFPSA-N
XLogP2.66
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate 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 methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate?
The IUPAC name of methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate (CID 53318626) is methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)OC)cc1Cl.
What is the InChIKey of methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate?
The InChIKey is XLTPKZGGWWPOCO-KPSZGOFPSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-22-14(21)20-8-3-4-11(10(15)5-8)24-13-9(6-19-23-2)12(16)17-7-18-13/h3-7H,1-2H3,(H,20,21)(H2,16,17,18)/b19-6+.
What are the key properties of methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate?
methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate has a molecular weight of 351.75 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-chlorophenyl]carbamate is sourced from PubChem (CID 53318626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).