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

C17H22ClN7O3 — CID 44511674

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCN(C)C)c(Cl)c1
InChIInChI=1S/C17H22ClN7O3/c1-25(2)7-6-20-17(26)24-14-5-4-11(8-13(14)18)28-16-12(9-23-27-3)15(19)21-10-22-16/h4-5,8-10H,6-7H2,1-3H3,(H2,19,21,22)(H2,20,24,26)/b23-9+
InChIKeyCRQGGVUAIICUMG-NUGSKGIGSA-N
MW407.86 g/mol
LogP2.17
Rot. Bonds8

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

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea (PubChem CID 44511674) has the molecular formula C17H22ClN7O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea
PubChem CID44511674
Molecular FormulaC17H22ClN7O3
Molecular Weight407.86 g/mol
Exact Mass407.15
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCN(C)C)c(Cl)c1
InChIInChI=1S/C17H22ClN7O3/c1-25(2)7-6-20-17(26)24-14-5-4-11(8-13(14)18)28-16-12(9-23-27-3)15(19)21-10-22-16/h4-5,8-10H,6-7H2,1-3H3,(H2,19,21,22)(H2,20,24,26)/b23-9+
InChIKeyCRQGGVUAIICUMG-NUGSKGIGSA-N
XLogP2.17
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.17
H-Bond Donors ≤ 53
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'}

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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-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea (CID 44511674) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCN(C)C)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea?
The InChIKey is CRQGGVUAIICUMG-NUGSKGIGSA-N. The full InChI is InChI=1S/C17H22ClN7O3/c1-25(2)7-6-20-17(26)24-14-5-4-11(8-13(14)18)28-16-12(9-23-27-3)15(19)21-10-22-16/h4-5,8-10H,6-7H2,1-3H3,(H2,19,21,22)(H2,20,24,26)/b23-9+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-[2-(dimethylamino)ethyl]urea has a molecular weight of 407.86 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(dimethylamino)ethyl]urea is sourced from PubChem (CID 44511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).