methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate

C16H13ClFN5O3 — CID 86668738

IUPACmethyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate
SMILESC/C=C\c1c(N=[N+]=[N-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C16H13ClFN5O3/c1-4-5-9-12(16(24)26-3)20-14(21-15(9)22-23-19)8-6-7-10(17)13(25-2)11(8)18/h4-7H,1-3H3/b5-4-
InChIKeyYORVESXWBNHABT-PLNGDYQASA-N
MW377.76 g/mol
LogP4.71
Rot. Bonds5

About methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate

methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate (PubChem CID 86668738) has the molecular formula C16H13ClFN5O3 and a molecular weight of 377.76 g/mol. Its IUPAC name is methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate
PubChem CID86668738
Molecular FormulaC16H13ClFN5O3
Molecular Weight377.76 g/mol
Exact Mass377.07
IUPAC Namemethyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate
SMILESC/C=C\c1c(N=[N+]=[N-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C16H13ClFN5O3/c1-4-5-9-12(16(24)26-3)20-14(21-15(9)22-23-19)8-6-7-10(17)13(25-2)11(8)18/h4-7H,1-3H3/b5-4-
InChIKeyYORVESXWBNHABT-PLNGDYQASA-N
XLogP4.71
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate 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 methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate (CID 86668738) is methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate is C/C=C\c1c(N=[N+]=[N-])nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate?
The InChIKey is YORVESXWBNHABT-PLNGDYQASA-N. The full InChI is InChI=1S/C16H13ClFN5O3/c1-4-5-9-12(16(24)26-3)20-14(21-15(9)22-23-19)8-6-7-10(17)13(25-2)11(8)18/h4-7H,1-3H3/b5-4-.
What are the key properties of methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate?
methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate has a molecular weight of 377.76 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 86668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).