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

C19H15ClF2N6O3 — CID 44511474

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C19H15ClF2N6O3/c1-30-26-8-12-17(23)24-9-25-18(12)31-11-3-5-15(13(20)7-11)27-19(29)28-16-4-2-10(21)6-14(16)22/h2-9H,1H3,(H2,23,24,25)(H2,27,28,29)/b26-8+
InChIKeyMJSONEGTUDGRDH-MWRNPHMMSA-N
MW448.82 g/mol
LogP4.41
Rot. Bonds6

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

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 44511474) has the molecular formula C19H15ClF2N6O3 and a molecular weight of 448.82 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
PubChem CID44511474
Molecular FormulaC19H15ClF2N6O3
Molecular Weight448.82 g/mol
Exact Mass448.09
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C19H15ClF2N6O3/c1-30-26-8-12-17(23)24-9-25-18(12)31-11-3-5-15(13(20)7-11)27-19(29)28-16-4-2-10(21)6-14(16)22/h2-9H,1H3,(H2,23,24,25)(H2,27,28,29)/b26-8+
InChIKeyMJSONEGTUDGRDH-MWRNPHMMSA-N
XLogP4.41
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 54.41
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-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea (CID 44511474) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is MJSONEGTUDGRDH-MWRNPHMMSA-N. The full InChI is InChI=1S/C19H15ClF2N6O3/c1-30-26-8-12-17(23)24-9-25-18(12)31-11-3-5-15(13(20)7-11)27-19(29)28-16-4-2-10(21)6-14(16)22/h2-9H,1H3,(H2,23,24,25)(H2,27,28,29)/b26-8+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 448.82 g/mol, XLogP of 4.41, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 44511474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).