1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea

C16H20N6O3 — CID 53323909

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(C)c1
InChIInChI=1S/C16H20N6O3/c1-4-18-16(23)22-11-5-6-13(10(2)7-11)25-15-12(8-21-24-3)14(17)19-9-20-15/h5-9H,4H2,1-3H3,(H2,17,19,20)(H2,18,22,23)/b21-8+
InChIKeyJBVKSPDGOVJWPS-ODCIPOBUSA-N
MW344.38 g/mol
LogP2.28
Rot. Bonds6

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea (PubChem CID 53323909) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea
PubChem CID53323909
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(C)c1
InChIInChI=1S/C16H20N6O3/c1-4-18-16(23)22-11-5-6-13(10(2)7-11)25-15-12(8-21-24-3)14(17)19-9-20-15/h5-9H,4H2,1-3H3,(H2,17,19,20)(H2,18,22,23)/b21-8+
InChIKeyJBVKSPDGOVJWPS-ODCIPOBUSA-N
XLogP2.28
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.28
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-3-methylphenyl]-3-ethylurea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea (CID 53323909) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(C)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea?
The InChIKey is JBVKSPDGOVJWPS-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-4-18-16(23)22-11-5-6-13(10(2)7-11)25-15-12(8-21-24-3)14(17)19-9-20-15/h5-9H,4H2,1-3H3,(H2,17,19,20)(H2,18,22,23)/b21-8+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-methylphenyl]-3-ethylurea has a molecular weight of 344.38 g/mol, XLogP of 2.28, 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-3-methylphenyl]-3-ethylurea is sourced from PubChem (CID 53323909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).