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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Related Compounds

[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
CID 90889060
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-butylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-chlorophenyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-methoxyphenyl)urea
CID 172985475
1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
6-(4-ethyl-2-methoxyphenoxy)-5-[(Z)-methoxyiminomethyl]pyrimidin-4-amine
CID 87389846
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992
6-[(2,5-dichlorophenyl)methoxy]-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
CID 59003803
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917
5-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-methyl-N-propan-2-ylindole-1-carboxamide
CID 75037926
5-(methoxyiminomethyl)-6-quinolin-7-yloxypyrimidin-4-amine
CID 74077314
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
1-(3-chloro-4-formylphenyl)-3-methylurea
CID 12553770
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489452

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).