1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea

C14H15ClN6O3 — CID 75037567

IUPAC1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ncnc(N)c2C=NOC)c(Cl)c1
InChIInChI=1S/C14H15ClN6O3/c1-17-14(22)21-8-3-4-11(10(15)5-8)24-13-9(6-20-23-2)12(16)18-7-19-13/h3-7H,1-2H3,(H2,16,18,19)(H2,17,21,22)
InChIKeyRIZWPVIMNNYPED-UHFFFAOYSA-N
MW350.77 g/mol
LogP2.24
Rot. Bonds5

About 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea

1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea (PubChem CID 75037567) has the molecular formula C14H15ClN6O3 and a molecular weight of 350.77 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea
PubChem CID75037567
Molecular FormulaC14H15ClN6O3
Molecular Weight350.77 g/mol
Exact Mass350.09
IUPAC Name1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(Oc2ncnc(N)c2C=NOC)c(Cl)c1
InChIInChI=1S/C14H15ClN6O3/c1-17-14(22)21-8-3-4-11(10(15)5-8)24-13-9(6-20-23-2)12(16)18-7-19-13/h3-7H,1-2H3,(H2,16,18,19)(H2,17,21,22)
InChIKeyRIZWPVIMNNYPED-UHFFFAOYSA-N
XLogP2.24
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 52.24
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 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea?
The IUPAC name of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea (CID 75037567) is 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea?
The canonical SMILES for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea is CNC(=O)Nc1ccc(Oc2ncnc(N)c2C=NOC)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea?
The InChIKey is RIZWPVIMNNYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O3/c1-17-14(22)21-8-3-4-11(10(15)5-8)24-13-9(6-20-23-2)12(16)18-7-19-13/h3-7H,1-2H3,(H2,16,18,19)(H2,17,21,22).
What are the key properties of 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea?
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea has a molecular weight of 350.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea is sourced from PubChem (CID 75037567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).