1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea

C19H16ClFN6O3 — CID 44511411

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H16ClFN6O3/c1-29-25-9-14-17(22)23-10-24-18(14)30-13-5-6-16(15(20)8-13)27-19(28)26-12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24)(H2,26,27,28)/b25-9+
InChIKeyCUIDTVVPKYFYEO-YCPBAFNGSA-N
MW430.83 g/mol
LogP4.27
Rot. Bonds6

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea (PubChem CID 44511411) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea
PubChem CID44511411
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H16ClFN6O3/c1-29-25-9-14-17(22)23-10-24-18(14)30-13-5-6-16(15(20)8-13)27-19(28)26-12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24)(H2,26,27,28)/b25-9+
InChIKeyCUIDTVVPKYFYEO-YCPBAFNGSA-N
XLogP4.27
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 54.27
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-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea (CID 44511411) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea?
The InChIKey is CUIDTVVPKYFYEO-YCPBAFNGSA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c1-29-25-9-14-17(22)23-10-24-18(14)30-13-5-6-16(15(20)8-13)27-19(28)26-12-4-2-3-11(21)7-12/h2-10H,1H3,(H2,22,23,24)(H2,26,27,28)/b25-9+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea has a molecular weight of 430.83 g/mol, XLogP of 4.27, 6 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-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 44511411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).