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

C21H28ClN7O3 — CID 44511676

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C21H28ClN7O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30)/b27-13+
InChIKeyDWISVMVDYBRDOI-UVHMKAGCSA-N
MW461.95 g/mol
LogP3.48
Rot. Bonds10

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

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 44511676) has the molecular formula C21H28ClN7O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID44511676
Molecular FormulaC21H28ClN7O3
Molecular Weight461.95 g/mol
Exact Mass461.19
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C21H28ClN7O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30)/b27-13+
InChIKeyDWISVMVDYBRDOI-UVHMKAGCSA-N
XLogP3.48
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (CID 44511676) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is DWISVMVDYBRDOI-UVHMKAGCSA-N. The full InChI is InChI=1S/C21H28ClN7O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30)/b27-13+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 461.95 g/mol, XLogP of 3.48, 10 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-(4-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 44511676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).